(Z)-3,7-Dimethylocta-2,6-dien-1-yl acetate

Introduction

CAS No. :	141-12-8	MDL No. :	MFCD00063205
Formula :	C12H20O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HIGQPQRQIQDZMP-FLIBITNWSA-N
M.W :	196.29	Pubchem ID :	1549025
Synonyms :	Acetic acid neryl ester;cis-Geranyl acetate;Nerol acetate	Chemical Name :	(Z)-3,7-Dimethylocta-2,6-dien-1-yl acetate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.58
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.13
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) :	-4.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	4.04
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.122 mg/ml ; 0.000622 mol/l
Class :	Soluble
Log S (Ali) :	-4.3
Solubility :	0.00993 mg/ml ; 0.0000506 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.597 mg/ml ; 0.00304 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.72

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3082
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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