|
Details of : L-(+)-Homoserine
Canonical Smiles : Cccc(=O)Cc(=O)Nc1Ccoc1=O
Inchi Key : Yryoxrmdhalafl-Qmmmgpobsa-N
IUPAC : 3-Oxo-N-[(3S)-2-Oxooxolan-3-Yl]Hexanamide
Pubchem ID : 688505
Smiles : CCCC(O)CC(=O)Nc1ccoc1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 213.1
Volume : 211.208
Density : 1.009
nHA : 5
nHD : 3
nRot : 6
nRing : 1
Max Ring : 5
nHet: 5
fChar : 0
nRig : 6
Flexibility : 1
Stereo Centers : 1
TPSA : 82.7
logS : -1.289
logP: 0.698
logD7.4 : 1.079
ABSORPTION
Caco-2 Permeability : -4.715
MDCK Permeability : 0.000014177
Pgp-inhibitor : 0
Pgp-substrate : 0.147
HIA : 0.022
F20% : 0.015
F30% : 0.196
DISTRIBUTION
PPB : 0.713263
VD : 0.682
BBB Penetration : 0.989
Fu : 0.47027
METABOLISM
CYP 1A2 inhibitor : 0.043
CYP 1A2 substrate : 0.218
CYP 2C19 inhibitor : 0.039
CYP 2C19 substrate : 0.281
CYP 2C9 inhibitor : 0.148
CYP 2C9 substrate : 0.857
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.256
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.193
|
|
MEDICINAL CHEMISTRY
QED : 0.691
SAscore : 3.191
Fsp : 0.5
MCE-18 : 14
NPscore : 0.282
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.152
DILI : 0.155
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.538
FDAMDD : 0.047
Skin Sensitization : 0.482
Carcinogencity : 0.855
Eye Corrosion : 0.005
Eye Irritation : 0.067
Respiratory Toxicity : 0.293
Bioconcentration Factor : 0.367
IGC50 : 1.939
LC50FM : 2.551
LC50DM : 3.77
NR-AR : 0.158
NR-AR-LBD: 0.006
NR-AhR : 0.196
NR-Aromatase : 0.006
NR-ER : 0.142
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.113
SR-ARE : 0.074
SR-ATAD5 : 0.01
SR-HSE : 0.016
SR-MMP : 0.168
SR-p53 : 0.01
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.144
t1/2 : 0.89
|
|