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

Introduction

CAS No. :	84976-67-0	MDL No. :	MFCD05864406
Formula :	C15H26O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OQIHEFMTIUJJET-UHFFFAOYSA-N
M.W :	238.37	Pubchem ID :	11694375
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.76
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) :	-4.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	5.12
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	3.55
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	3.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.0108 mg/ml ; 0.0000451 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.65
Solubility :	0.000537 mg/ml ; 0.00000225 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.817 mg/ml ; 0.00343 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.2

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

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