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Details of : L-(+)-Homoserine
Canonical Smiles : C(Co)C(C(=O)O)N
Inchi Key : Ukauyvftdyckqa-Vkhmyheasa-N
IUPAC : (2S)-2-Amino-4-Hydroxybutanoic Acid
Pubchem ID : 12647
Smiles : NC(CCO)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 119.06
Volume : 112.471
Density : 1.059
nHA : 4
nHD : 4
nRot : 3
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 1
Flexibility : 3
Stereo Centers : 1
TPSA : 83.55
logS : 0.036
logP: -3.17
logD7.4 : -1.486
ABSORPTION
Caco-2 Permeability : -5.97
MDCK Permeability : 0.0116955
Pgp-inhibitor : 0.001
Pgp-substrate : 0.027
HIA : 0.037
F20% : 0.004
F30% : 0.004
DISTRIBUTION
PPB : 0.0896366
VD : 0.478
BBB Penetration : 0.635
Fu : 0.93425
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.04
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.259
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.159
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.02
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MEDICINAL CHEMISTRY
QED : 0.435
SAscore : 2.656
Fsp : 0.75
MCE-18 : 2
NPscore : 1.623
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.063
DILI : 0.013
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.019
FDAMDD : 0.008
Skin Sensitization : 0.262
Carcinogencity : 0.034
Eye Corrosion : 0.029
Eye Irritation : 0.178
Respiratory Toxicity : 0.134
Bioconcentration Factor : 0.033
IGC50 : 2.029
LC50FM : 2.541
LC50DM : 2.869
NR-AR : 0.139
NR-AR-LBD: 0.005
NR-AhR : 0.007
NR-Aromatase : 0.004
NR-ER : 0.093
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.004
SR-ARE : 0.025
SR-ATAD5 : 0.007
SR-HSE : 0.005
SR-MMP : 0.006
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.125
t1/2 : 0.71
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