787-69-9|4,4'-Diacetylbiphenyl

Introduction

CAS No. :	787-69-9	MDL No. :	MFCD00017248
Formula :	C16H14O2	Boiling Point :	No data available
Linear Structure Formula :	CH3COC6H4C6H4COCH3	InChI Key :	YSTSBXDVNKYPTR-UHFFFAOYSA-N
M.W :	238.28	Pubchem ID :	301558
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.27
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	4.29
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.289 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.914 mg/ml ; 0.00384 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.59
Solubility :	0.000608 mg/ml ; 0.00000255 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

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

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