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[ CAS No. 171596-36-4 ] {[proInfo.proName]}

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Chemical Structure| 171596-36-4
Chemical Structure| 171596-36-4
Structure of 171596-36-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 171596-36-4 ]

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Product Details of [ 171596-36-4 ]

CAS No. :171596-36-4 MDL No. :MFCD19443817
Formula : C21H17N3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :XHDLVMPUSXRZOS-FOIQADDNSA-N
M.W : 375.38 Pubchem ID :9820973
Synonyms :
Demethyl Tadalafil
Chemical Name :(6R,12aR)-6-(Benzo[d][1,3]dioxol-5-yl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione

Calculated chemistry of [ 171596-36-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.24
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 107.71
TPSA : 83.66 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 0.78
Log Po/w (MLOGP) : 1.23
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 1.82

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.83
Solubility : 0.0559 mg/ml ; 0.000149 mol/l
Class : Soluble
Log S (Ali) : -3.5
Solubility : 0.119 mg/ml ; 0.000318 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.86
Solubility : 0.000518 mg/ml ; 0.00000138 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.71

Safety of [ 171596-36-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 171596-36-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 171596-36-4 ]

[ 171596-36-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 20651-67-6 ]
  • [ 171596-36-4 ]
  • (6R,12aR)-6-benzo[1,3]dioxol-5-yl-2-(4-butylphenyl)-2,3,6,7,12.12a-hexahydropyrazino[1',2':1.6]pyrido[3,4-b]indole-1,4-dione [ No CAS ]
  • (6R,12aS)-6-benzo[1,3]dioxol-5-yl-2-(4-butylphenyl)-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione [ No CAS ]
  • 2
  • [ 20651-67-6 ]
  • [ 171596-36-4 ]
  • (6R,12aR)-6-benzo[1,3]dioxol-5-yl-2-(4-butylphenyl)-2,3,6,7,12.12a-hexahydropyrazino[1',2':1.6]pyrido[3,4-b]indole-1,4-dione [ No CAS ]
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