3-Chloro-2-nitroaniline

Introduction

CAS No. :	59483-54-4	MDL No. :	MFCD01317803
Formula :	C6H5ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YADOEPHJIBKBCN-UHFFFAOYSA-N
M.W :	172.57	Pubchem ID :	101068
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.68
TPSA :	71.84 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	1.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.373 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0696 mg/ml ; 0.000403 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.61 mg/ml ; 0.00931 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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