2-Amino-4-chloro-3-hydroxybenzoic acid

Introduction

CAS No. :	23219-33-2	MDL No. :	MFCD20639114
Formula :	C7H6ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VWEPFJPQZFIOAU-UHFFFAOYSA-N
M.W :	187.58	Pubchem ID :	114947
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	44.84
TPSA :	83.55 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	0.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	0.921 mg/ml ; 0.00491 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.208 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	6.58 mg/ml ; 0.0351 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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