4,6-Dichloroisatin

Introduction

CAS No. :	18711-15-4	MDL No. :	MFCD01971146
Formula :	C8H3Cl2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CGCVHJCZBIYRQC-UHFFFAOYSA-N
M.W :	216.02	Pubchem ID :	251908
Synonyms :		Chemical Name :	4,6-Dichloroisatin

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.18
TPSA :	46.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.374 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.588 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0208 mg/ml ; 0.0000962 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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