H-Gly(Ally)-OH

Introduction

CAS No. :	16338-48-0	MDL No. :	MFCD00002627
Formula :	C5H9NO2	Boiling Point :	-
Linear Structure Formula :	NH2CHC3H5CO2H	InChI Key :	WNNNWFKQCKFSDK-BYPYZUCNSA-N
M.W :	115.13	Pubchem ID :	167529
Synonyms :	L-Allylglycine	Chemical Name :	H-Gly(Ally)-OH

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.15
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) :	-8.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	-2.26
Log Po/w (WLOGP) :	-0.03
Log Po/w (MLOGP) :	-2.31
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	-0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.07
Solubility :	1350.0 mg/ml ; 11.7 mol/l
Class :	Highly soluble
Log S (Ali) :	1.46
Solubility :	3350.0 mg/ml ; 29.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.26
Solubility :	210.0 mg/ml ; 1.82 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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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