Pent-3-en-2-one

Introduction

CAS No. :	625-33-2	MDL No. :	MFCD00009290
Formula :	C5H8O	Boiling Point :	-
Linear Structure Formula :	CH3COCHCHCH3	InChI Key :	LABTWGUMFABVFG-ONEGZZNKSA-N
M.W :	84.12	Pubchem ID :	637920
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.88
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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.62
Solubility :	20.0 mg/ml ; 0.238 mol/l
Class :	Very soluble
Log S (Ali) :	-0.45
Solubility :	29.9 mg/ml ; 0.355 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	22.0 mg/ml ; 0.261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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