Methyl 1-aminocyclopropanecarboxylate

Introduction

CAS No. :	72784-43-1	MDL No. :	MFCD00906963
Formula :	C5H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSHMCEYIMFSLSS-UHFFFAOYSA-N
M.W :	115.13	Pubchem ID :	2735309
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.07
TPSA :	52.32 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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	-0.45
Log Po/w (WLOGP) :	-0.41
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.14
Solubility :	83.7 mg/ml ; 0.727 mol/l
Class :	Very soluble
Log S (Ali) :	-0.18
Solubility :	75.6 mg/ml ; 0.656 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.36
Solubility :	50.3 mg/ml ; 0.437 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:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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