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

Introduction

CAS No. :	52364-71-3	MDL No. :	MFCD00074879
Formula :	C18H19NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RDISTOCQRJJICR-UHFFFAOYSA-N
M.W :	265.35	Pubchem ID :	104171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.31
TPSA :	33.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	5.03
Log Po/w (WLOGP) :	4.79
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	5.02
Consensus Log Po/w :	4.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00527 mg/ml ; 0.0000199 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.000911 mg/ml ; 0.00000343 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.75
Solubility :	0.0000473 mg/ml ; 0.000000178 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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