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

Introduction

CAS No. :	1218942-37-0	MDL No. :
Formula :	C21H19ClN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RGYQPQARIQKJKH-UHFFFAOYSA-N
M.W :	394.85	Pubchem ID :	58496428
Synonyms :		Chemical Name :	2-(2-Chlorophenyl)-4-(3-(dimethylamino)phenyl)-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	114.07
TPSA :	63.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	3.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.65
Solubility :	0.00887 mg/ml ; 0.0000225 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.17
Solubility :	0.0264 mg/ml ; 0.0000669 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.78
Solubility :	0.000066 mg/ml ; 0.000000167 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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