H-D-Ala-OH

Introduction

CAS No. :	338-69-2	MDL No. :
Formula :	C3H7NO2	Boiling Point :	-
Linear Structure Formula :	NH2CH(CH3)COOH	InChI Key :	QNAYBMKLOCPYGJ-UWTATZPHSA-N
M.W :	89.09	Pubchem ID :	71080
Synonyms :	(R)-Alanine;Ba 2776;NSC 158286;Ala;D-α-Alanine

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	21.01
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) :	-8.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.33
Log Po/w (XLOGP3) :	-2.96
Log Po/w (WLOGP) :	-0.58
Log Po/w (MLOGP) :	-3.06
Log Po/w (SILICOS-IT) :	-1.04
Consensus Log Po/w :	-1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.54
Solubility :	3080.0 mg/ml ; 34.5 mol/l
Class :	Highly soluble
Log S (Ali) :	2.19
Solubility :	13800.0 mg/ml ; 155.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.77
Solubility :	523.0 mg/ml ; 5.87 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:	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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