90187-64-0 6-BENZYL-1,2,4,5,6,7-HEXAHYDRO-PYRAZOLO[3,4-C]PYRIDIN-3-ONE HCL

Introduction

CAS No. :	1782461-34-0	MDL No. :	N/A
Formula :	C13H16ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VCMVOXCGLSKOOJ-UHFFFAOYSA-N
M.W :	265.74	Pubchem ID :	117068763
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.31
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.11
TPSA :	51.89 Ų

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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.255 mg/ml ; 0.000961 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.618 mg/ml ; 0.00233 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0154 mg/ml ; 0.0000578 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

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:

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