4-Hexen-3-one

Introduction

CAS No. :	2497-21-4	MDL No. :	MFCD00010631
Formula :	C6H10O	Boiling Point :	-
Linear Structure Formula :	CH3CHCHC(O)C2H5	InChI Key :	FEWIGMWODIRUJM-HWKANZROSA-N
M.W :	98.14	Pubchem ID :	5365811
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.68
TPSA :	17.07 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	7.84 mg/ml ; 0.0799 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	6.24 mg/ml ; 0.0636 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	9.48 mg/ml ; 0.0966 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P243-P280-P301+P312-P304+P340-P305+P351+P338-P403+P233-P501	UN#:	1224
Hazard Statements:	H225-H302-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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