(S)-4'-(2-Methylbutyl)-[1,1'-biphenyl]-4-carbonitrile

Introduction

CAS No. :	63799-11-1	MDL No. :	MFCD00192280
Formula :	C18H19N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DNJQGRFZQMOYGM-AWEZNQCLSA-N
M.W :	249.35	Pubchem ID :	114240
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.79
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	5.4
Log Po/w (WLOGP) :	4.81
Log Po/w (MLOGP) :	4.25
Log Po/w (SILICOS-IT) :	5.32
Consensus Log Po/w :	4.61

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.99
Solubility :	0.00254 mg/ml ; 0.0000102 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.65
Solubility :	0.000553 mg/ml ; 0.00000222 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.64
Solubility :	0.0000574 mg/ml ; 0.00000023 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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