Naphthalene-1,3-diol

Introduction

CAS No. :	132-86-5	MDL No. :	MFCD00003965
Formula :	C10H8O2	Boiling Point :	-
Linear Structure Formula :	C10H6(OH)2	InChI Key :	XOOMNEFVDUTJPP-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	8601
Synonyms :	1,3-Dihydroxynaphthalene	Chemical Name :	Naphthalene-1,3-diol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.99
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.326 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.575 mg/ml ; 0.00359 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.197 mg/ml ; 0.00123 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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