Methyl O-(tert-butyl)-L-threoninate hydrochloride

Introduction

CAS No. :	71989-43-0	MDL No. :	MFCD00077111
Formula :	C9H20ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDHKEUUZUMQSAD-HHQFNNIRSA-N
M.W :	225.71	Pubchem ID :	16218568
Synonyms :		Chemical Name :	Methyl O-(tert-butyl)-L-threoninate hydrochloride

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.46
TPSA :	61.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	4.16 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	1.41 mg/ml ; 0.00626 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	20.8 mg/ml ; 0.0923 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

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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