(2-Amino-5-nitrophenyl)(2-chlorophenyl)methanone

Introduction

CAS No. :	2011-66-7	MDL No. :	MFCD00792453
Formula :	C13H9ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GRDGBWVSVMLKBV-UHFFFAOYSA-N
M.W :	276.68	Pubchem ID :	74830
Synonyms :		Chemical Name :	(2-Amino-5-nitrophenyl)(2-chlorophenyl)methanone

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.55
TPSA :	88.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	3.59
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.09
Solubility :	0.0227 mg/ml ; 0.0000819 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.14
Solubility :	0.00199 mg/ml ; 0.00000718 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00877 mg/ml ; 0.0000317 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P308+P313	UN#:	N/A
Hazard Statements:	H341	Packing Group:	N/A
GHS Pictogram:

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