3,7-Dimethylocta-2,6-dien-1-yl formate

Introduction

CAS No. :	105-86-2	MDL No. :	MFCD00021047
Formula :	C11H18O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FQMZVFJYMPNUCT-YRNVUSSQSA-N
M.W :	182.26	Pubchem ID :	5282109
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.55
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.72
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) :	-4.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	4.15
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.118 mg/ml ; 0.000648 mol/l
Class :	Soluble
Log S (Ali) :	-4.41
Solubility :	0.00709 mg/ml ; 0.0000389 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.37 mg/ml ; 0.0075 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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