2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione

Introduction

CAS No. :	955272-06-7	MDL No. :	MFCD09961532
Formula :	C19H15ClN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DNKYHHFCPXKFIY-UHFFFAOYSA-N
M.W :	366.80	Pubchem ID :	17027464
Synonyms :	NOX Inhibitor IV	Chemical Name :	2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.68
TPSA :	72.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	3.62
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0423 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.139 mg/ml ; 0.000378 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.72
Solubility :	0.0000697 mg/ml ; 0.00000019 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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