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Plant Name |
Plant List having: 3alpha,6beta-Ditigloyloxytropane | 1 | Datura metel |
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Details of : 3alpha,6beta-Ditigloyloxytropane
Canonical Smiles : CC=C(C)C(=O)OC1CC2CC(C(C1)N2C)OC(=O)C(=CC)C
Inchi Key : MJJVORBCNQQRMU-AVNBRKTCSA-N
IUPAC : [(1S,3S,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
Pubchem ID : 21159049
Smiles : CC=C(C)C(=O)OC1CC2CC(C(C1)N2C)OC(=O)C(=CC)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 321.19
Volume : 338.383
Density : 0.949
nHA : 5
nHD : 0
nRot : 6
nRing : 2
Max Ring : 7
nHet: 5
fChar : 0
nRig : 13
Flexibility : 0.462
Stereo Centers : 4
TPSA : 55.84
logS : -2.483
logP: 2.295
logD7.4 : 1.303
ABSORPTION
Caco-2 Permeability : -4.562
MDCK Permeability : 0.0000226524
Pgp-inhibitor : 0.929
Pgp-substrate : 0.003
HIA : 0.008
F20% : 0.017
F30% : 0.926
DISTRIBUTION
PPB : 0.473558
VD : 3.02
BBB Penetration : 0.374
Fu : 0.383852
METABOLISM
CYP 1A2 inhibitor : 0.029
CYP 1A2 substrate : 0.177
CYP 2C19 inhibitor : 0.176
CYP 2C19 substrate : 0.913
CYP 2C9 inhibitor : 0.122
CYP 2C9 substrate : 0.376
CYP 2D6 inhibitor : 0.967
CYP 2D6 substrate : 0.787
CYP 3A4 inhibitor : 0.845
CYP 3A4 substrate : 0.821
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MEDICINAL CHEMISTRY
QED : 0.588
SAscore : 4.931
Fsp : 0.667
MCE-18 : 37
NPscore : 2.125
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.152
H-HT : 0.509
DILI : 0.176
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.112
FDAMDD : 0.95
Skin Sensitization : 0.925
Carcinogencity : 0.084
Eye Corrosion : 0.004
Eye Irritation : 0.028
Respiratory Toxicity : 0.827
Bioconcentration Factor : 0.795
IGC50 : 3.094
LC50FM : 4.516
LC50DM : 4.69
NR-AR : 0.013
NR-AR-LBD: 0.005
NR-AhR : 0.009
NR-Aromatase : 0.001
NR-ER : 0.552
NR-ER-LBD : 0.802
NR-PPAR-gamma : 0.011
SR-ARE : 0.079
SR-ATAD5 : 0.003
SR-HSE : 0.005
SR-MMP : 0.009
SR-p53 : 0.013
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 12.662
t1/2 : 0.672
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