(2S,3S)-3-Methyl-2-(methylamino)pentanoic acid

Introduction

CAS No. :	4125-98-8	MDL No. :	MFCD00037755
Formula :	C7H15NO2	Boiling Point :	-
Linear Structure Formula :	HN(CH3)CH(COOH)CHCH3CH2CH3	InChI Key :	KSPIYJQBLVDRRI-WDSKDSINSA-N
M.W :	145.20	Pubchem ID :	5288628
Synonyms :		Chemical Name :	(2S,3S)-3-Methyl-2-(methylamino)pentanoic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.34
TPSA :	49.33 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) :	-8.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	-1.67
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	-1.47
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	-0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.58
Solubility :	547.0 mg/ml ; 3.77 mol/l
Class :	Highly soluble
Log S (Ali) :	1.15
Solubility :	2030.0 mg/ml ; 14.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	16.4 mg/ml ; 0.113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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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