4-Methyl-[1,1'-biphenyl]-2-carbonitrile

Introduction

CAS No. :	64113-85-5	MDL No. :	MFCD06411093
Formula :	C14H11N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QMSDNBJQBPHACW-UHFFFAOYSA-N
M.W :	193.24	Pubchem ID :	22283016
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.56
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) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.63
Log Po/w (WLOGP) :	3.53
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	4.01
Consensus Log Po/w :	3.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0272 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0294 mg/ml ; 0.000152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.39
Solubility :	0.000787 mg/ml ; 0.00000407 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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