Methyl 3-aminobut-2-enoate

Introduction

CAS No. :	14205-39-1	MDL No. :	MFCD00008072
Formula :	C5H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	115.13	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.67
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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	-0.39
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	18.3 mg/ml ; 0.159 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	6.15 mg/ml ; 0.0534 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.02
Solubility :	110.0 mg/ml ; 0.957 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P501	UN#:	N/A
Hazard Statements:	H302-H317-H318-H402	Packing Group:	N/A
GHS Pictogram:

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