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

Introduction

CAS No. :	52364-73-5	MDL No. :	MFCD00075145
Formula :	C21H25NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GPGGNNIMKOVSAG-UHFFFAOYSA-N
M.W :	307.43	Pubchem ID :	104173
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.73
TPSA :	33.02 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) :	-3.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.18
Log Po/w (XLOGP3) :	6.66
Log Po/w (WLOGP) :	5.96
Log Po/w (MLOGP) :	4.27
Log Po/w (SILICOS-IT) :	6.2
Consensus Log Po/w :	5.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.73
Solubility :	0.000567 mg/ml ; 0.00000185 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.16
Solubility :	0.0000215 mg/ml ; 0.0000000699 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.95
Solubility :	0.00000347 mg/ml ; 0.0000000113 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.7

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

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