3,4,5-Trihydroxybenzoic acid

Introduction

CAS No. :	149-91-7	MDL No. :	MFCD00002510
Formula :	C7H6O5	Boiling Point :	-
Linear Structure Formula :	C6H2(OH)3COOH	InChI Key :	-
M.W :	170.12	Pubchem ID :	-
Synonyms :	3,4,5-Trihydroxybenzoic acid;NSC 20103;HSDB 2117;NSC 674319	Chemical Name :	3,4,5-Trihydroxybenzoic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	39.47
TPSA :	97.99 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.21
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	-0.2
Consensus Log Po/w :	0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	3.9 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (Ali) :	-2.34
Solubility :	0.786 mg/ml ; 0.00462 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	155.0 mg/ml ; 0.91 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

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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