3,4-Dihydroxybenzoic acid

Introduction

CAS No. :	99-50-3	MDL No. :	MFCD00002509
Formula :	C7H6O4	Boiling Point :	-
Linear Structure Formula :	HOOCC6H3(OH)2	InChI Key :	YQUVCSBJEUQKSH-UHFFFAOYSA-N
M.W :	154.12	Pubchem ID :	72
Synonyms :	3,4-Dihydroxybenzoic acid;NSC 16631;PCA	Chemical Name :	3,4-Dihydroxybenzoic acid

Physicochemical Properties

Num. heavy atoms :	11
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 :	37.45
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 :	Yes
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	2.14 mg/ml ; 0.0139 mol/l
Class :	Very soluble
Log S (Ali) :	-2.38
Solubility :	0.646 mg/ml ; 0.00419 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	38.3 mg/ml ; 0.248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

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

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