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[ CAS No. 515-03-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 515-03-7
Chemical Structure| 515-03-7
Structure of 515-03-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 515-03-7 ]

CAS No. :515-03-7 MDL No. :MFCD00869558
Formula : C20H36O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XVULBTBTFGYVRC-HHUCQEJWSA-N
M.W : 308.50 Pubchem ID :163263
Synonyms :
Chemical Name :(1R,2R,4aS,8aS)-1-((R)-3-Hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol

Calculated chemistry of [ 515-03-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 95.43
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.6
Log Po/w (XLOGP3) : 4.93
Log Po/w (WLOGP) : 4.7
Log Po/w (MLOGP) : 3.93
Log Po/w (SILICOS-IT) : 4.64
Consensus Log Po/w : 4.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.59
Solubility : 0.00785 mg/ml ; 0.0000254 mol/l
Class : Moderately soluble
Log S (Ali) : -5.52
Solubility : 0.000939 mg/ml ; 0.00000304 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.24
Solubility : 0.0179 mg/ml ; 0.0000579 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.3

Safety of [ 515-03-7 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P305+P351+P338+P337+P313 UN#:
Hazard Statements:H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 515-03-7 ]

* 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 [ 515-03-7 ]

[ 515-03-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 641144-16-3 ]
  • [ 515-03-7 ]
  • 15-(10-bromoanthracen-9-yl)-sclareol [ No CAS ]
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