(R)-2-Acetamidobutanoic acid

Introduction

CAS No. :	34271-27-7	MDL No. :	MFCD01862370
Formula :	C6H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WZVZUKROCHDMDT-RXMQYKEDSA-N
M.W :	145.16	Pubchem ID :	12253136
Synonyms :		Chemical Name :	(R)-2-Acetamidobutanoic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.73
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) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	-0.5
Log Po/w (WLOGP) :	-0.01
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.16
Solubility :	100.0 mg/ml ; 0.69 mol/l
Class :	Very soluble
Log S (Ali) :	-0.43
Solubility :	54.3 mg/ml ; 0.374 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.46
Solubility :	50.4 mg/ml ; 0.348 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

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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