(2S,3S)-2-Acetamido-3-methylpentanoic acid

Introduction

CAS No. :	3077-46-1	MDL No. :	MFCD00066072
Formula :	C8H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDTWZSUNGHMMJM-FSPLSTOPSA-N
M.W :	173.21	Pubchem ID :	7036275
Synonyms :	N-acetyl-L-Isoleucine;NSC 203807;N-Acetylisoleucine	Chemical Name :	(2S,3S)-2-Acetamido-3-methylpentanoic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.34
TPSA :	66.4 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	0.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	18.4 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	4.46 mg/ml ; 0.0258 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	21.1 mg/ml ; 0.122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

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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