(trans,trans)-4-Ethyl-4'-(4-(trifluoromethoxy)phenyl)-1,1'-bi(cyclohexane)

Introduction

CAS No. :	135734-59-7	MDL No. :	MFCD09842837
Formula :	C21H29F3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	354.45	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.35
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.49
Log Po/w (XLOGP3) :	8.89
Log Po/w (WLOGP) :	8.34
Log Po/w (MLOGP) :	5.47
Log Po/w (SILICOS-IT) :	5.9
Consensus Log Po/w :	6.62

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.49
Solubility :	0.0000116 mg/ml ; 0.0000000327 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.97
Solubility :	0.00000038 mg/ml ; 0.0000000011 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.18
Solubility :	0.000232 mg/ml ; 0.000000653 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.61

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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