(trans,trans)-4-Pentylphenyl 4'-propyl-[1,1'-bi(cyclohexane)]-4-carboxylate

Introduction

CAS No. :	84078-44-4	MDL No. :	MFCD12911568
Formula :	C27H42O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QDZHKLQGOIWETL-UHFFFAOYSA-N
M.W :	398.62	Pubchem ID :	14473338
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.74
Num. rotatable bonds :	10
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	125.2
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.39
Log Po/w (XLOGP3) :	9.97
Log Po/w (WLOGP) :	7.74
Log Po/w (MLOGP) :	6.2
Log Po/w (SILICOS-IT) :	7.28
Consensus Log Po/w :	7.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.09
Solubility :	0.00000327 mg/ml ; 0.0000000082 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.45
Solubility :	0.0000000142 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-7.62
Solubility :	0.00000947 mg/ml ; 0.0000000238 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.42

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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