Cyclopent-3-enecarboxamide

Introduction

CAS No. :	50494-42-3	MDL No. :	MFCD09475822
Formula :	C6H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XVPVECZALBQBJX-UHFFFAOYSA-N
M.W :	111.14	Pubchem ID :	26369821
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.28
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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.63
Solubility :	26.2 mg/ml ; 0.236 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	20.9 mg/ml ; 0.188 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.1
Solubility :	88.7 mg/ml ; 0.798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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