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Plant Name |
Plant List having: 6,7-Dihydrofoliamenthoic Acid Methyl Ester | 1 | Nymphoides indica |
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Details of : 6,7-Dihydrofoliamenthoic Acid Methyl Ester
Canonical Smiles : COC(=O)CCCCC(CBr)Br
Inchi Key : CFUIZPFYSITKQY-UHFFFAOYSA-N
IUPAC : methyl 6,7-dibromoheptanoate
Pubchem ID : 44140192
Smiles : COC(=O)CCCCC(Br)CBr
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 299.94
Volume : 200.436
Density : 1.496
nHA : 2
nHD : 0
nRot : 7
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 1
Flexibility : 7
Stereo Centers : 1
TPSA : 26.3
logS : -3.115
logP: 2.973
logD7.4 : 2.829
ABSORPTION
Caco-2 Permeability : -4.444
MDCK Permeability : 0.0000262249
Pgp-inhibitor : 0.062
Pgp-substrate : 0
HIA : 0.006
F20% : 0.004
F30% : 0.557
DISTRIBUTION
PPB : 0.661675
VD : 0.541
BBB Penetration : 0.998
Fu : 0.413127
METABOLISM
CYP 1A2 inhibitor : 0.938
CYP 1A2 substrate : 0.793
CYP 2C19 inhibitor : 0.879
CYP 2C19 substrate : 0.8
CYP 2C9 inhibitor : 0.743
CYP 2C9 substrate : 0.855
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.44
CYP 3A4 inhibitor : 0.212
CYP 3A4 substrate : 0.334
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MEDICINAL CHEMISTRY
QED : 0.428
SAscore : 2.941
Fsp : 0.875
MCE-18 : 2
NPscore : 0.607
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.295
DILI : 0.423
AMES Toxicity : 0.892
Rat Oral Acute Toxicity : 0.172
FDAMDD : 0.246
Skin Sensitization : 0.872
Carcinogencity : 0.9
Eye Corrosion : 0.946
Eye Irritation : 0.764
Respiratory Toxicity : 0.721
Bioconcentration Factor : 0.533
IGC50 : 4.089
LC50FM : 4.242
LC50DM : 4.017
NR-AR : 0.067
NR-AR-LBD: 0.005
NR-AhR : 0.011
NR-Aromatase : 0.079
NR-ER : 0.053
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.038
SR-ARE : 0.028
SR-ATAD5 : 0.005
SR-HSE : 0.169
SR-MMP : 0.018
SR-p53 : 0.035
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.976
t1/2 : 0.853
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