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

Introduction

CAS No. :	65355-32-0	MDL No. :	MFCD05864407
Formula :	C16H28O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JXPGQFKJNKWDKP-UHFFFAOYSA-N
M.W :	252.39	Pubchem ID :	793726
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.57
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	5.66
Log Po/w (WLOGP) :	4.48
Log Po/w (MLOGP) :	3.8
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	4.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.71
Solubility :	0.00496 mg/ml ; 0.0000197 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.21
Solubility :	0.000156 mg/ml ; 0.00000062 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.343 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.31

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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