4-Benzoylbiphenyl

Introduction

CAS No. :	2128-93-0	MDL No. :	MFCD00003079
Formula :	C19H14O	Boiling Point :	-
Linear Structure Formula :	C12H8COC6H5H	InChI Key :	LYXOWKPVTCPORE-UHFFFAOYSA-N
M.W :	258.31	Pubchem ID :	75040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.75
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) :	-4.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	4.81
Log Po/w (WLOGP) :	4.58
Log Po/w (MLOGP) :	4.25
Log Po/w (SILICOS-IT) :	5.02
Consensus Log Po/w :	4.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.00297 mg/ml ; 0.0000115 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.9
Solubility :	0.00324 mg/ml ; 0.0000126 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.38
Solubility :	0.0000107 mg/ml ; 0.0000000414 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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