3-Chloro-4,5-dihydroxybenzoic acid

Introduction

CAS No. :	87932-49-8	MDL No. :	MFCD01742816
Formula :	C7H5ClO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GGUNECQLDCNDDY-UHFFFAOYSA-N
M.W :	188.57	Pubchem ID :	54358
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	42.46
TPSA :	77.76 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.802 mg/ml ; 0.00425 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.223 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	10.9 mg/ml ; 0.0577 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

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

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