trans-4'-Pentyl-(1,1'-bicyclohexyl)-4-carboxylic acid

Introduction

CAS No. :	65355-33-1	MDL No. :	MFCD22379991
Formula :	C18H32O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VRPANQODGRNWRV-UHFFFAOYSA-N
M.W :	280.45	Pubchem ID :	1712164
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.18
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.39
Log Po/w (XLOGP3) :	6.74
Log Po/w (WLOGP) :	5.26
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	4.27
Consensus Log Po/w :	4.79

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.43
Solubility :	0.00104 mg/ml ; 0.00000372 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.33
Solubility :	0.0000132 mg/ml ; 0.0000000469 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0601 mg/ml ; 0.000214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.53

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

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