cis-3-Hexenyl Hexanoate

Introduction

CAS No. :	31501-11-8	MDL No. :	MFCD00036552
Formula :	C12H22O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RGACQXBDYBCJCY-ALCCZGGFSA-N
M.W :	198.30	Pubchem ID :	5352543
Synonyms :	n-Caproic acid cis-3-Hexen-1-yl ester;(Z)-3-hexenyl hexanoate	Chemical Name :	cis-3-Hexenyl Hexanoate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.61
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.268 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (Ali) :	-4.05
Solubility :	0.0178 mg/ml ; 0.0000898 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.106 mg/ml ; 0.000535 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.66

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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