1-(4-Methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyr

Introduction

CAS No. :	503612-47-3	MDL No. :	MFCD11977295
Formula :	C25H25N5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QNZCBYKSOIHPEH-UHFFFAOYSA-N
M.W :	459.50	Pubchem ID :	10182969
Synonyms :	BMS-562247-01	Chemical Name :	1-(4-Methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.28
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	132.7
TPSA :	110.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.0333 mg/ml ; 0.0000724 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.2
Solubility :	0.0289 mg/ml ; 0.0000629 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.7
Solubility :	0.000925 mg/ml ; 0.00000201 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.48

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P260-P264-P270-P314-P501	UN#:	N/A
Hazard Statements:	H372	Packing Group:	N/A
GHS Pictogram:

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