3,4,5-Trihydroxybenzoic acid hydrate

Introduction

CAS No. :	5995-86-8	MDL No. :	MFCD00149098
Formula :	C7H8O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUTKPPDDLYYMBE-UHFFFAOYSA-N
M.W :	188.13	Pubchem ID :	24721416
Synonyms :	3,4,5-Trihydroxybenzoic acid hydrate	Chemical Name :	3,4,5-Trihydroxybenzoic acid hydrate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	42.52
TPSA :	107.22 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.11
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	-0.97
Log Po/w (SILICOS-IT) :	-0.2
Consensus Log Po/w :	-0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	7.04 mg/ml ; 0.0374 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	1.71 mg/ml ; 0.00909 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	171.0 mg/ml ; 0.91 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

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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