1,2-Diphenylethanone

Introduction

CAS No. :	451-40-1	MDL No. :	MFCD00003081
Formula :	C14H12O	Boiling Point :	-
Linear Structure Formula :	C6H5C(O)CH2C6H5	InChI Key :	OTKCEEWUXHVZQI-UHFFFAOYSA-N
M.W :	196.24	Pubchem ID :	9948
Synonyms :		Chemical Name :	1,2-Diphenylethanone

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.12
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	3.78
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.069 mg/ml ; 0.000351 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.121 mg/ml ; 0.000617 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.27
Solubility :	0.00105 mg/ml ; 0.00000536 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

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

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