4,7-Dichloro-3-hydroxy-3-(2-(4-methoxyphenyl)-2-oxoethyl)indolin-2-one

Introduction

CAS No. :	1037184-44-3	MDL No. :	MFCD18382120
Formula :	C17H13Cl2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLXSCTYHLQHQDJ-UHFFFAOYSA-N
M.W :	366.20	Pubchem ID :	44632017
Synonyms :		Chemical Name :	4,7-Dichloro-3-hydroxy-3-(2-(4-methoxyphenyl)-2-oxoethyl)indolin-2-one

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.81
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0237 mg/ml ; 0.0000648 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.39
Solubility :	0.015 mg/ml ; 0.000041 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.48
Solubility :	0.000121 mg/ml ; 0.00000033 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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