H-N-Me-Ala-OH

Introduction

CAS No. :	3913-67-5	MDL No. :	MFCD00037241
Formula :	C4H9NO2	Boiling Point :	-
Linear Structure Formula :	CH3CHNH(CH3)COOH	InChI Key :	GDFAOVXKHJXLEI-VKHMYHEASA-N
M.W :	103.12	Pubchem ID :	5288725
Synonyms :	H-N-Me-Ala-OH	Chemical Name :	H-N-Me-Ala-OH

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.92
TPSA :	49.33 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) :	-8.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	-2.49
Log Po/w (WLOGP) :	-0.32
Log Po/w (MLOGP) :	-2.61
Log Po/w (SILICOS-IT) :	-0.67
Consensus Log Po/w :	-0.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.22
Solubility :	1720.0 mg/ml ; 16.6 mol/l
Class :	Highly soluble
Log S (Ali) :	2.0
Solubility :	10200.0 mg/ml ; 99.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.06
Solubility :	90.9 mg/ml ; 0.881 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

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

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