(Z)-Hex-3-en-1-yl 2-methylbutanoate

Introduction

CAS No. :	53398-85-9	MDL No. :	MFCD00036530
Formula :	C11H20O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JKKGTSUICJWEKB-SREVYHEPSA-N
M.W :	184.28	Pubchem ID :	5365069
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.8
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) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.47 mg/ml ; 0.00255 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.056 mg/ml ; 0.000304 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.598 mg/ml ; 0.00324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3082
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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