(Z)-3-(2-(5-(N-(4-Fluorobenzyl)sulfamoyl)-2-oxoindolin-3-ylidene)hydrazinyl)benzoic acid

Introduction

CAS No. :	1051387-90-6	MDL No. :	MFCD31620831
Formula :	C22H17FN4O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	468.46	Pubchem ID :	-
Synonyms :		Chemical Name :	(Z)-3-(2-(5-(N-(4-Fluorobenzyl)sulfamoyl)-2-oxoindolin-3-ylidene)hydrazinyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	121.55
TPSA :	145.34 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.26

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.0132 mg/ml ; 0.0000281 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.67
Solubility :	0.00099 mg/ml ; 0.00000211 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.9
Solubility :	0.00000591 mg/ml ; 0.0000000126 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.44

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338-P302+P352	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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