(S)-1-(Naphthalen-1-yl)ethanol

Introduction

CAS No. :	15914-84-8	MDL No. :	MFCD00077831
Formula :	C12H12O	Boiling Point :	-
Linear Structure Formula :	C10H7CH(OH)CH3	InChI Key :	CDRQOYRPWJULJN-VIFPVBQESA-N
M.W :	172.22	Pubchem ID :	6976566
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.88
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) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.0837 mg/ml ; 0.000486 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.134 mg/ml ; 0.000776 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0203 mg/ml ; 0.000118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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