2-Hydroxy-2-phenylacetophenone

Introduction

CAS No. :	119-53-9	MDL No. :	MFCD00004496
Formula :	C14H12O2	Boiling Point :	-
Linear Structure Formula :	C2HO(OH)(C6H5)2	InChI Key :	ISAOCJYIOMOJEB-UHFFFAOYSA-N
M.W :	212.24	Pubchem ID :	8400
Synonyms :	DL-Benzoin;Desyl alcohol;(±)-2-Hydroxy-2-phenylacetophenone	Chemical Name :	2-Hydroxy-2-phenylacetophenone

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.29
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.296 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.605 mg/ml ; 0.00285 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.00963 mg/ml ; 0.0000454 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine