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[ CAS No. 29868-97-1 ] {[proInfo.proName]}

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Chemical Structure| 29868-97-1
Chemical Structure| 29868-97-1
Structure of 29868-97-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 29868-97-1 ]

CAS No. :29868-97-1 MDL No. :MFCD00055214
Formula : C19H23Cl2N5O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FFNMBRCFFADNAO-UHFFFAOYSA-N
M.W : 424.32 Pubchem ID :71405
Synonyms :
Pirenzepine HCl; LS519
Chemical Name :11-(2-(4-Methylpiperazin-1-yl)acetyl)-5,11-dihydro-6H-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one dihydrochloride

Calculated chemistry of [ 29868-97-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.32
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 122.64
TPSA : 74.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 2.17
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.74
Solubility : 0.0772 mg/ml ; 0.000182 mol/l
Class : Soluble
Log S (Ali) : -2.87
Solubility : 0.567 mg/ml ; 0.00134 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.62
Solubility : 0.0102 mg/ml ; 0.000024 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.0

Safety of [ 29868-97-1 ]

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