2-Chloro-6-nitrobenzoic acid

Introduction

CAS No. :	5344-49-0	MDL No. :	MFCD00100425
Formula :	C7H4ClNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JYHOMEFOTKWQPN-UHFFFAOYSA-N
M.W :	201.56	Pubchem ID :	79287
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.23
TPSA :	83.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.68
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	1.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.05 mg/ml ; 0.00522 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.245 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	3.4 mg/ml ; 0.0169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
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