(R)-1-Phenylethanol

Introduction

CAS No. :	1517-69-7	MDL No. :	MFCD00064263
Formula :	C8H10O	Boiling Point :	-
Linear Structure Formula :	HOCH(CH3)C6H5	InChI Key :	WAPNOHKVXSQRPX-SSDOTTSWSA-N
M.W :	122.16	Pubchem ID :	637516
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.38
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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	1.47 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	4.34 mg/ml ; 0.0355 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	0.752 mg/ml ; 0.00615 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:	8,6.1
Precautionary Statements:	P501-P264-P280-P361+P364-P332+P313-P302+P352+P312-P305+P351+P338+P310-P405	UN#:	2922
Hazard Statements:	H311-H315-H318	Packing Group:	Ⅲ
GHS Pictogram:

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