(R)-1-Phenylethane-1,2-diyl bis(4-((trans-4-pentylcyclohexyl)benzoate)

Introduction

CAS No. :	154102-21-3	MDL No. :	MFCD26961137
Formula :	C44H58O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KTIVHFRVDVVCHK-BAFIUCHISA-N
M.W :	650.93	Pubchem ID :	57719999
Synonyms :

Physicochemical Properties

Num. heavy atoms :	48
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.55
Num. rotatable bonds :	18
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	199.66
TPSA :	52.6 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) :	0.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	7.31
Log Po/w (XLOGP3) :	14.76
Log Po/w (WLOGP) :	11.83
Log Po/w (MLOGP) :	8.06
Log Po/w (SILICOS-IT) :	11.38
Consensus Log Po/w :	10.67

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-12.26
Solubility :	0.0000000004 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-15.97
Solubility :	0.0 mg/ml ; 1.07e-16 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-13.31
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.31

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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