3,7-Dihydroxy-2-naphthoic acid

Introduction

CAS No. :	83511-07-3	MDL No. :	MFCD00010253
Formula :	C11H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QMWOUSYSNFCKAZ-UHFFFAOYSA-N
M.W :	204.18	Pubchem ID :	736299
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	54.95
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 :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.121 mg/ml ; 0.000592 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0216 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	1.02 mg/ml ; 0.00498 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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