(Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one

Introduction

CAS No. :	1055412-47-9	MDL No. :	MFCD08443928
Formula :	C15H13ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XLBQNZICMYZIQT-GHXNOFRVSA-N
M.W :	272.73	Pubchem ID :	6536806
Synonyms :	su-5614;Chloro-SU5416;Chloro-Semaxanib	Chemical Name :	(Z)-5-Chloro-3-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)indolin-2-one

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.13
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.43
TPSA :	44.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	4.58
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0383 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0518 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.04
Solubility :	0.00025 mg/ml ; 0.000000918 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H413	Packing Group:	N/A
GHS Pictogram:

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