(Z)-Hex-3-en-1-yl isobutyrate

Introduction

CAS No. :	41519-23-7	MDL No. :	MFCD00036529
Formula :	C10H18O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OSMAJVWUIUORGC-WAYWQWQTSA-N
M.W :	170.25	Pubchem ID :	5352539
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.99
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) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.768 mg/ml ; 0.00451 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.122 mg/ml ; 0.000718 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.42 mg/ml ; 0.00836 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P264-P280-P302+P352+P332+P313+P362+P364-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H315	Packing Group:	N/A
GHS Pictogram:

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