1-Methylcyclopropanecarboxamide

Introduction

CAS No. :	15910-91-5	MDL No. :	MFCD11845570
Formula :	C5H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLCXNVMIINTAOG-UHFFFAOYSA-N
M.W :	99.13	Pubchem ID :	13002936
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.68
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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	-0.04
Log Po/w (WLOGP) :	0.21
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	0.62
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) :	-0.36
Solubility :	42.9 mg/ml ; 0.433 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	38.2 mg/ml ; 0.385 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.59
Solubility :	25.2 mg/ml ; 0.254 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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