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

Introduction

CAS No. :	58743-75-2	MDL No. :	MFCD00799420
Formula :	C15H13N	Boiling Point :	-
Linear Structure Formula :	CNC12H9(CH2)2	InChI Key :	DLLIPJSMDJCZRF-UHFFFAOYSA-N
M.W :	207.27	Pubchem ID :	93890
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.37
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) :	-4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	3.79
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	4.37
Consensus Log Po/w :	3.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0162 mg/ml ; 0.0000784 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.26
Solubility :	0.0113 mg/ml ; 0.0000545 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.8
Solubility :	0.00033 mg/ml ; 0.00000159 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.87

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	3439
Hazard Statements:	H302+H312-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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