trans-4'-Cyano-[1,1'-biphenyl]-4-yl 4-ethylcyclohexanecarboxylate

Introduction

CAS No. :	67284-56-4	MDL No. :	MFCD09751067
Formula :	C22H23NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OYZITXKNUGHHKV-UHFFFAOYSA-N
M.W :	333.42	Pubchem ID :	171826
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.63
TPSA :	50.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.76
Log Po/w (XLOGP3) :	5.89
Log Po/w (WLOGP) :	5.35
Log Po/w (MLOGP) :	3.95
Log Po/w (SILICOS-IT) :	5.12
Consensus Log Po/w :	4.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.64
Solubility :	0.000758 mg/ml ; 0.00000227 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.72
Solubility :	0.0000642 mg/ml ; 0.000000193 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.66
Solubility :	0.0000731 mg/ml ; 0.000000219 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.49

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

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