(4-Amino-3-nitrophenyl)(phenyl)methanone

Introduction

CAS No. :	31431-19-3	MDL No. :	MFCD00007154
Formula :	C13H10N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NGOOFAMQPUEDJM-UHFFFAOYSA-N
M.W :	242.23	Pubchem ID :	596970
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
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 :	69.54
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 :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.138 mg/ml ; 0.000571 mol/l
Class :	Soluble
Log S (Ali) :	-4.06
Solubility :	0.0209 mg/ml ; 0.0000862 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0311 mg/ml ; 0.000129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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

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