3-Chloro-4-nitroaniline

Introduction

CAS No. :	825-41-2	MDL No. :	MFCD00085922
Formula :	C6H5ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LDSIOPGMLLPSSR-UHFFFAOYSA-N
M.W :	172.57	Pubchem ID :	69996
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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.76 mg/ml ; 0.0044 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.224 mg/ml ; 0.0013 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 :	1.8

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P302+P352-P301+P330+P331-P312-P304+P340-P337+P313-P280	UN#:	2811
Hazard Statements:	H311-H315-H319-H302+H332	Packing Group:	Ⅲ
GHS Pictogram:

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