2-Hydroxy-1,2-diphenylethanone oxime

Introduction

CAS No. :	441-38-3	MDL No. :	MFCD00004501
Formula :	C14H13NO2	Boiling Point :	No data available
Linear Structure Formula :	(HO)CH(C6H5)C(C6H5)NOH	InChI Key :	-
M.W :	227.26	Pubchem ID :	-
Synonyms :		Chemical Name :	2-Hydroxy-1,2-diphenylethanone oxime

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.28
TPSA :	52.82 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.189 mg/ml ; 0.000834 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.164 mg/ml ; 0.000724 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0278 mg/ml ; 0.000122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P280-P210-P240-P264-P270-P301+P310-P330-P370+P378-P403+P233-P405-P501	UN#:	1325
Hazard Statements:	H228-H302-H317-H319-H341-H351	Packing Group:	Ⅱ
GHS Pictogram:

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