4-Aminopent-3-en-2-one

Introduction

CAS No. :	1118-66-7	MDL No. :	MFCD00043715
Formula :	C5H9NO	Boiling Point :	-
Linear Structure Formula :	CH3C(NH2)CHCOCH3	InChI Key :	-
M.W :	99.13	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.58
TPSA :	43.09 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	21.7 mg/ml ; 0.219 mol/l
Class :	Very soluble
Log S (Ali) :	-0.9
Solubility :	12.4 mg/ml ; 0.125 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.25
Solubility :	55.4 mg/ml ; 0.558 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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