2-Benzamido-3-methylbutanoic acid

Introduction

CAS No. :	2901-80-6	MDL No. :	MFCD00038283
Formula :	C12H15NO3	Boiling Point :	-
Linear Structure Formula :	C6H5C(O)NHCH(CH(CH3)2)COOH	InChI Key :	MIYQNOPLWKCHED-UHFFFAOYSA-N
M.W :	221.25	Pubchem ID :	226682
Synonyms :		Chemical Name :	2-Benzamido-3-methylbutanoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.44
TPSA :	66.4 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.668 mg/ml ; 0.00302 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.144 mg/ml ; 0.00065 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.495 mg/ml ; 0.00224 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine