2-(Naphthalen-1-yl)propan-2-ol

Introduction

CAS No. :	6301-54-8	MDL No. :	MFCD00085628
Formula :	C13H14O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IBENYRAUOZMVRG-UHFFFAOYSA-N
M.W :	186.25	Pubchem ID :	238199
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.57
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) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0617 mg/ml ; 0.000331 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.0918 mg/ml ; 0.000493 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.32
Solubility :	0.00887 mg/ml ; 0.0000476 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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