3-Aminocyclopent-2-enone

Introduction

CAS No. :	28566-12-3	MDL No. :	MFCD11982990
Formula :	C5H7NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LSROXAYPMFICCA-UHFFFAOYSA-N
M.W :	97.12	Pubchem ID :	12291440
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.47
TPSA :	43.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	-0.42
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	-0.42
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.18
Solubility :	64.5 mg/ml ; 0.664 mol/l
Class :	Very soluble
Log S (Ali) :	-0.02
Solubility :	92.7 mg/ml ; 0.954 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	33.3 mg/ml ; 0.343 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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