[1,1'-Biphenyl]-4-carbonitrile

Introduction

CAS No. :	2920-38-9	MDL No. :	MFCD00001821
Formula :	C13H9N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BPMBNLJJRKCCRT-UHFFFAOYSA-N
M.W :	179.22	Pubchem ID :	18021
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.59
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0479 mg/ml ; 0.000267 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.066 mg/ml ; 0.000368 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.0018 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P302+P352	UN#:	3439
Hazard Statements:	H302+H312-H331	Packing Group:	Ⅲ
GHS Pictogram:

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