2-(3-Methylbutanamido)acetic acid

Introduction

CAS No. :	16284-60-9	MDL No. :	MFCD00059629
Formula :	C7H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZRQXMKMBBMNNQC-UHFFFAOYSA-N
M.W :	159.18	Pubchem ID :	546304
Synonyms :	N-Isovaleroylglycine;Isovaleroylglycine	Chemical Name :	2-(3-Methylbutanamido)acetic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.54
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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	5.51 mg/ml ; 0.0346 mol/l
Class :	Very soluble
Log S (Ali) :	-2.53
Solubility :	0.466 mg/ml ; 0.00293 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	21.2 mg/ml ; 0.133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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