3-Methylnaphthalen-2-ol

Introduction

CAS No. :	17324-04-8	MDL No. :	MFCD09037754
Formula :	C11H10O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MYRXDLASSYFCAC-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	87050
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.94
TPSA :	20.23 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) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.0573 mg/ml ; 0.000362 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.0838 mg/ml ; 0.00053 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0212 mg/ml ; 0.000134 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P362-P403+P233-P405-P501	UN#:	1759
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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