2-Hydroxy-1-phenylethanone

Introduction

CAS No. :	582-24-1	MDL No. :	MFCD00041829
Formula :	C8H8O2	Boiling Point :	-
Linear Structure Formula :	C6H5C(O)CH2OH	InChI Key :	ZWVHTXAYIKBMEE-UHFFFAOYSA-N
M.W :	136.15	Pubchem ID :	68490
Synonyms :	Phenacyl alcohol	Chemical Name :	2-Hydroxy-1-phenylethanone

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.8
TPSA :	37.3 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	2.91 mg/ml ; 0.0214 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	4.89 mg/ml ; 0.0359 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	0.977 mg/ml ; 0.00718 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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