(S)-2-Aminobut-3-enoic acid hydrochloride

Introduction

CAS No. :	75266-38-5	MDL No. :	MFCD01863784
Formula :	C4H8ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DGDXDTSUVOEPFK-DFWYDOINSA-N
M.W :	137.56	Pubchem ID :	13246950
Synonyms :		Chemical Name :	(S)-2-Aminobut-3-enoic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.31
TPSA :	63.32 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) :	-8.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.75
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	-2.31
Log Po/w (SILICOS-IT) :	-0.74
Consensus Log Po/w :	-0.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.54
Solubility :	479.0 mg/ml ; 3.48 mol/l
Class :	Highly soluble
Log S (Ali) :	0.94
Solubility :	1180.0 mg/ml ; 8.61 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.69
Solubility :	671.0 mg/ml ; 4.88 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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

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