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Details of : Delta-Amino-Levulinic-Acid
Canonical Smiles : C[Si](C)(C)Ncc(=O)Ccc(=O)O[Si](C)(C)C
Inchi Key : Qdzrtbyipuozhn-Uhfffaoysa-N
IUPAC : Trimethylsilyl 4-Oxo-5-(Trimethylsilylamino)Pentanoate
Pubchem ID : 568353
Smiles : C[Si](C)(C)NCC(=O)CCC(=O)O[Si](C)(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 275.14
Volume : 77585000
Density : 0
nHA : 4
nHD : 1
nRot : 8
nRing : 0
Max Ring : 0
nHet: 6
fChar : 0
nRig : 2
Flexibility : 4
Stereo Centers : 0
TPSA : 55.4
logS : -3.149
logP: 2.387
logD7.4 : 1.87
ABSORPTION
Caco-2 Permeability : -5.403
MDCK Permeability : 0.000247118
Pgp-inhibitor : 0.011
Pgp-substrate : 0.095
HIA : 0.948
F20% : 0.057
F30% : 0.008
DISTRIBUTION
PPB : 0.879477
VD : 1.054
BBB Penetration : 0.022
Fu : 0.144851
METABOLISM
CYP 1A2 inhibitor : 0.112
CYP 1A2 substrate : 0.951
CYP 2C19 inhibitor : 0.042
CYP 2C19 substrate : 0.198
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.548
CYP 2D6 inhibitor : 0.058
CYP 2D6 substrate : 0.626
CYP 3A4 inhibitor : 0.019
CYP 3A4 substrate : 0.152
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MEDICINAL CHEMISTRY
QED : 0.723
SAscore : 3.248
Fsp : 0.818
MCE-18 : 0
NPscore : 0.055
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.035
DILI : 0.023
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.004
FDAMDD : 0.205
Skin Sensitization : 0.903
Carcinogencity : 0.093
Eye Corrosion : 0.995
Eye Irritation : 0.528
Respiratory Toxicity : 0.966
Bioconcentration Factor : 0.494
IGC50 : 4.1
LC50FM : 3.702
LC50DM : 3.618
NR-AR : 0.021
NR-AR-LBD: 0.002
NR-AhR : 0.022
NR-Aromatase : 0.008
NR-ER : 0.04
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.005
SR-ARE : 0.041
SR-ATAD5 : 0.006
SR-HSE : 0.005
SR-MMP : 0.008
SR-p53 : 0.009
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.387
t1/2 : 0.939
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