4-Propylphenyl 4-(trans-4-propylcyclohexyl)benzoate

Introduction

CAS No. :	72928-02-0	MDL No. :	MFCD01941025
Formula :	C25H32O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TVAPGSSMRUFIFN-UHFFFAOYSA-N
M.W :	364.52	Pubchem ID :	175287
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	113.73
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.84
Log Po/w (XLOGP3) :	8.54
Log Po/w (WLOGP) :	6.93
Log Po/w (MLOGP) :	5.81
Log Po/w (SILICOS-IT) :	6.79
Consensus Log Po/w :	6.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.28
Solubility :	0.0000191 mg/ml ; 0.0000000523 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.97
Solubility :	0.000000395 mg/ml ; 0.0000000011 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.15
Solubility :	0.00000256 mg/ml ; 0.000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.63

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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