N-(3-Chloro-4-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-3-amine

Introduction

CAS No. :	1330624-42-4	MDL No. :	MFCD30481312
Formula :	C12H8ClFN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SBDWTBISUBYOMI-UHFFFAOYSA-N
M.W :	262.67	Pubchem ID :	53375080
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.4
TPSA :	53.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	3.24
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0295 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0284 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.0
Solubility :	0.00026 mg/ml ; 0.000000989 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.44

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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