(R)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoate

Introduction

CAS No. :	133676-09-2	MDL No. :	MFCD21603881
Formula :	C28H38O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PLGPDUBTEHIWRH-JOCHJYFZSA-N
M.W :	454.60	Pubchem ID :	60123248
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.5
Num. rotatable bonds :	17
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	133.3
TPSA :	61.83 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 :	Yes
Log Kp (skin permeation) :	-2.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.93
Log Po/w (XLOGP3) :	8.8
Log Po/w (WLOGP) :	7.38
Log Po/w (MLOGP) :	5.52
Log Po/w (SILICOS-IT) :	7.61
Consensus Log Po/w :	7.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.35
Solubility :	0.0000203 mg/ml ; 0.0000000447 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.98
Solubility :	0.0000000475 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.16
Solubility :	0.000000314 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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