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Plant Name |
Plant List having: 1 – [[[(2- aminoethoxy) hydroxyphosphinyl]oxy]methyl]1-,2-ethandiylester | 1 | Eleusine indica |
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Details of : 1 – [[[(2- aminoethoxy) hydroxyphosphinyl]oxy]methyl]1-,2-ethandiylester
Canonical Smiles : CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN
Inchi Key : FXNACVVCWBVCGD-MGBGTMOVSA-N
IUPAC : [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
Pubchem ID : 9547000
Smiles : CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)CO[PH](=O)(=O)OCCN
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 663.48
Volume : 709.789
Density : 0.935
nHA : 9
nHD : 2
nRot : 37
nRing : 0
Max Ring : 0
nHet: 10
fChar : 0
nRig : 4
Flexibility : 9.25
Stereo Centers : 1
TPSA : 131.22
logS : -4.51
logP: 8.957
logD7.4 : 3.86
ABSORPTION
Caco-2 Permeability : -5.181
MDCK Permeability : 0.000024095
Pgp-inhibitor : 0.001
Pgp-substrate : 0.007
HIA : 0.011
F20% : 0.988
F30% : 0.991
DISTRIBUTION
PPB : 0.972403
VD : 0.74
BBB Penetration : 0.005
Fu : 0.0105614
METABOLISM
CYP 1A2 inhibitor : 0.057
CYP 1A2 substrate : 0.133
CYP 2C19 inhibitor : 0.323
CYP 2C19 substrate : 0.047
CYP 2C9 inhibitor : 0.104
CYP 2C9 substrate : 0.971
CYP 2D6 inhibitor : 0.024
CYP 2D6 substrate : 0.026
CYP 3A4 inhibitor : 0.657
CYP 3A4 substrate : 0.019
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MEDICINAL CHEMISTRY
QED : 0.04
SAscore : 3.719
Fsp : 0.943
MCE-18 : 6
NPscore : 0.342
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.802
H-HT : 0.049
DILI : 0.013
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.001
FDAMDD : 0.632
Skin Sensitization : 0.977
Carcinogencity : 0.201
Eye Corrosion : 0.054
Eye Irritation : 0.065
Respiratory Toxicity : 0.354
Bioconcentration Factor : 0.401
IGC50 : 6.485
LC50FM : 2.183
LC50DM : 6.171
NR-AR : 0.883
NR-AR-LBD: 0.004
NR-AhR : 0.005
NR-Aromatase : 0.161
NR-ER : 0.304
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.805
SR-ARE : 0.452
SR-ATAD5 : 0.001
SR-HSE : 0.521
SR-MMP : 0.094
SR-p53 : 0.019
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.326
t1/2 : 0.102
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