4'-Cyano-[1,1'-biphenyl]-4-yl 4-pentylbenzoate

Introduction

CAS No. :	59443-80-0	MDL No. :	MFCD00482612
Formula :	C25H23NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IJKLNWDDXMHCFX-UHFFFAOYSA-N
M.W :	369.46	Pubchem ID :	46864021
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	112.19
TPSA :	50.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.22
Log Po/w (XLOGP3) :	7.1
Log Po/w (WLOGP) :	6.18
Log Po/w (MLOGP) :	5.02
Log Po/w (SILICOS-IT) :	6.62
Consensus Log Po/w :	5.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.55
Solubility :	0.000104 mg/ml ; 0.000000281 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.97
Solubility :	0.00000395 mg/ml ; 0.0000000107 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.16
Solubility :	0.000000256 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.85

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

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