1635-61-6|5-Chloro-2-nitroaniline

Introduction

CAS No. :	1635-61-6	MDL No. :	MFCD00007776
Formula :	C6H5ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZCWXYZBQDNFULS-UHFFFAOYSA-N
M.W :	172.57	Pubchem ID :	74218
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) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	0.03
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.189 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (Ali) :	-3.88
Solubility :	0.0226 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.535 mg/ml ; 0.0031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P262-P264-P270-P271-P273-P280-P284-P301+P310+P330-P302+P352+P310-P304+P340+P310-P314-P361+P364-P391-P403+P233-P405-P501	UN#:	2237
Hazard Statements:	H300+H310+H330-H373-H411	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine