2-Amino-3,4-dichlorobenzoic acid

Introduction

CAS No. :	20776-62-9	MDL No. :	MFCD00078315
Formula :	C7H5Cl2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LMFCCMCEVBFNHS-UHFFFAOYSA-N
M.W :	206.03	Pubchem ID :	4339585
Synonyms :		Chemical Name :	2-Amino-3,4-dichlorobenzoic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.83
TPSA :	63.32 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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.188 mg/ml ; 0.000911 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0584 mg/ml ; 0.000283 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.461 mg/ml ; 0.00224 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

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

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