2-(3-Benzoylphenyl)propanenitrile

Introduction

CAS No. :	42872-30-0	MDL No. :	MFCD00044435
Formula :	C16H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RGYOCHMZSLUCNP-UHFFFAOYSA-N
M.W :	235.28	Pubchem ID :	39325
Synonyms :		Chemical Name :	2-(3-Benzoylphenyl)propanenitrile

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 :	70.65
TPSA :	40.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	3.96
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0492 mg/ml ; 0.000209 mol/l
Class :	Soluble
Log S (Ali) :	-3.84
Solubility :	0.0337 mg/ml ; 0.000143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.39
Solubility :	0.000954 mg/ml ; 0.00000406 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

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

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