4-Oxo-4-(phenylamino)butanoic acid

Introduction

CAS No. :	102-14-7	MDL No. :	MFCD00029825
Formula :	C10H11NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KTFGFGGLCMGYTP-UHFFFAOYSA-N
M.W :	193.20	Pubchem ID :	7598
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.14
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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	7.98 mg/ml ; 0.0413 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	5.61 mg/ml ; 0.029 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.504 mg/ml ; 0.00261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
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