(2S,3S)-Methyl 3-methyl-2-(methylamino)pentanoate hydrochloride

Introduction

CAS No. :	3339-43-3	MDL No. :	MFCD03093476
Formula :	C8H18ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWVWOBGHWACSFX-LEUCUCNGSA-N
M.W :	195.69	Pubchem ID :	55250494
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.62
TPSA :	38.33 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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	1.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.44 mg/ml ; 0.00734 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.408 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	4.28 mg/ml ; 0.0219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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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