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

Introduction

CAS No. :	52709-84-9	MDL No. :	MFCD00075146
Formula :	C21H25N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSQPODPWWMOTIY-UHFFFAOYSA-N
M.W :	291.43	Pubchem ID :	104289
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.21
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.12
Log Po/w (XLOGP3) :	6.92
Log Po/w (WLOGP) :	6.13
Log Po/w (MLOGP) :	4.93
Log Po/w (SILICOS-IT) :	6.66
Consensus Log Po/w :	5.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.88
Solubility :	0.000382 mg/ml ; 0.00000131 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.23
Solubility :	0.0000171 mg/ml ; 0.0000000587 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.21
Solubility :	0.00000178 mg/ml ; 0.0000000061 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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