4'-Butyl-[1,1'-biphenyl]-4-carbonitrile

Introduction

CAS No. :	52709-83-8	MDL No. :	MFCD00506009
Formula :	C17H17N	Boiling Point :	No data available
Linear Structure Formula :	CNC12H9(CH2)4	InChI Key :	PJPLBHHDTUICNN-UHFFFAOYSA-N
M.W :	235.32	Pubchem ID :	104288
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.98
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	5.15
Log Po/w (WLOGP) :	4.57
Log Po/w (MLOGP) :	4.01
Log Po/w (SILICOS-IT) :	5.11
Consensus Log Po/w :	4.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.77
Solubility :	0.00397 mg/ml ; 0.0000169 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.39
Solubility :	0.000948 mg/ml ; 0.00000403 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.61
Solubility :	0.0000579 mg/ml ; 0.000000246 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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