4-(4-Oxocyclohexyl)benzonitrile

Introduction

CAS No. :	73204-07-6	MDL No. :	MFCD06410874
Formula :	C13H13NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XFRVACCGEKPJDI-UHFFFAOYSA-N
M.W :	199.25	Pubchem ID :	15789913
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.24
TPSA :	40.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.527 mg/ml ; 0.00264 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.622 mg/ml ; 0.00312 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0306 mg/ml ; 0.000154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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