4-Benzoylbenzonitrile

Introduction

CAS No. :	1503-49-7	MDL No. :	MFCD00016382
Formula :	C14H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSZWJJANSNFQMM-UHFFFAOYSA-N
M.W :	207.23	Pubchem ID :	73921
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.03
TPSA :	40.86 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) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0617 mg/ml ; 0.000298 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.0445 mg/ml ; 0.000215 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.96
Solubility :	0.0023 mg/ml ; 0.0000111 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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