Allyl hexanoate

Introduction

CAS No. :	123-68-2	MDL No. :	MFCD00038339
Formula :	C9H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCSBILYQLVXLJG-UHFFFAOYSA-N
M.W :	156.22	Pubchem ID :	31266
Synonyms :		Chemical Name :	Allyl hexanoate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.19
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) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	1.46 mg/ml ; 0.00936 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.209 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.605 mg/ml ; 0.00387 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P273-P280-P312	UN#:	2810
Hazard Statements:	H227-H301+H311-H411	Packing Group:	Ⅲ
GHS Pictogram:

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