2-([1,1'-Biphenyl]-4-yl)-1-phenylethanone

Introduction

CAS No. :	27644-00-4	MDL No. :	MFCD00998776
Formula :	C20H16O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HZXXIQLDHPWKLO-UHFFFAOYSA-N
M.W :	272.34	Pubchem ID :	296761
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.56
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) :	-4.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	4.81
Log Po/w (WLOGP) :	4.78
Log Po/w (MLOGP) :	4.48
Log Po/w (SILICOS-IT) :	5.39
Consensus Log Po/w :	4.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00321 mg/ml ; 0.0000118 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.9
Solubility :	0.00342 mg/ml ; 0.0000126 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.78
Solubility :	0.00000448 mg/ml ; 0.0000000164 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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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