(trans,trans)-3,4,5-Trifluorophenyl 4'-propyl-[1,1'-bi(cyclohexane)]-4-carboxylate

Introduction

CAS No. :	132123-45-6	MDL No. :	MFCD11053486
Formula :	C22H29F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDAWLPKKYZMFEM-UHFFFAOYSA-N
M.W :	382.46	Pubchem ID :	11728674
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.68
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.89
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.5
Log Po/w (XLOGP3) :	7.85
Log Po/w (WLOGP) :	7.68
Log Po/w (MLOGP) :	6.28
Log Po/w (SILICOS-IT) :	6.42
Consensus Log Po/w :	6.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.93
Solubility :	0.0000454 mg/ml ; 0.000000119 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.25
Solubility :	0.00000215 mg/ml ; 0.0000000056 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.47
Solubility :	0.00013 mg/ml ; 0.00000034 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.21

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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