(Z)-N-(2-Oxo-3-(phenyl((4-(piperidin-1-ylmethyl)phenyl)amino)methylene)indolin-5-yl)ethanesulfonamid

Introduction

CAS No. :	422513-13-1	MDL No. :	MFCD18074526
Formula :	C29H32N4O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYHIYZMIFPJROG-UHFFFAOYSA-N
M.W :	516.65	Pubchem ID :	135421442
Synonyms :		Chemical Name :	(Z)-N-(2-Oxo-3-(phenyl((4-(piperidin-1-ylmethyl)phenyl)amino)methylene)indolin-5-yl)ethanesulfonamide

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.28
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	157.74
TPSA :	98.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.68
Log Po/w (XLOGP3) :	4.24
Log Po/w (WLOGP) :	4.96
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	3.87

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.55
Solubility :	0.00147 mg/ml ; 0.00000284 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.03
Solubility :	0.000484 mg/ml ; 0.000000937 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.71
Solubility :	0.000000102 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.15

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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