4-Hydroxybenzoic acid

Introduction

CAS No. :	99-96-7	MDL No. :	MFCD00002547
Formula :	C7H6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJKROLUGYXJWQN-UHFFFAOYSA-N
M.W :	138.12	Pubchem ID :	135
Synonyms :	4-Salicyclic Acid;PHBA;p-Salicyclic Acid;4-hydroxybenzoate;para-Hydroxybenzoic acid;p-hydroxybenzoic acid

Physicochemical Properties

Num. heavy atoms :	10
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 :	35.42
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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.18 mg/ml ; 0.00852 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.551 mg/ml ; 0.00399 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	9.4 mg/ml ; 0.0681 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P271-P280-P304+P340+P312-P305+P351+P338+P310-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H318-H335	Packing Group:	N/A
GHS Pictogram:

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