N-(1H-Pyrazolo[3,4-b]pyridin-3-yl)cyclopentanecarboxamide

Introduction

CAS No. :	1789536-63-5	MDL No. :	N/A
Formula :	C12H14N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FQYGBGIDNQFULY-UHFFFAOYSA-N
M.W :	230.30	Pubchem ID :	110471000
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.32
TPSA :	70.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.528 mg/ml ; 0.00229 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.243 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0455 mg/ml ; 0.000198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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