3-Chloro-4-hydroxybenzoic acid

Introduction

CAS No. :	3964-58-7	MDL No. :	MFCD00002549
Formula :	C7H5ClO3	Boiling Point :	No data available
Linear Structure Formula :	HOOCC6H3(Cl)OH	InChI Key :	QGNLHMKIGMZKJX-UHFFFAOYSA-N
M.W :	172.57	Pubchem ID :	19860
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.43
TPSA :	57.53 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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.296 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.0948 mg/ml ; 0.000549 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.69 mg/ml ; 0.0156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

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

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