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Plant List having: 7-Hydroxy-3,6-bis(tigloyloxy)tropane | 1 | Datura metel |
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Details of : 7-Hydroxy-3,6-bis(tigloyloxy)tropane
Canonical Smiles : CC=C(C)C(=O)OC1CC2C(C(C(C1)N2C)OC(=O)C(=CC)C)O
Inchi Key : FRQMNJFBOJQRAQ-JMQWPVDRSA-N
IUPAC : [6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
Pubchem ID : 12960452
Smiles : CC=C(C)C(=O)OC1CC2C(O)C(OC(=O)C(C)=CC)C(C1)N2C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 337.19
Volume : 347.173
Density : 0.971
nHA : 6
nHD : 1
nRot : 6
nRing : 2
Max Ring : 7
nHet: 6
fChar : 0
nRig : 13
Flexibility : 0.462
Stereo Centers : 5
TPSA : 76.07
logS : -2.103
logP: 1.509
logD7.4 : 1.212
ABSORPTION
Caco-2 Permeability : -4.659
MDCK Permeability : 0.0000298562
Pgp-inhibitor : 0.867
Pgp-substrate : 0.007
HIA : 0.108
F20% : 0.028
F30% : 0.962
DISTRIBUTION
PPB : 0.305477
VD : 1.877
BBB Penetration : 0.341
Fu : 0.43399
METABOLISM
CYP 1A2 inhibitor : 0.037
CYP 1A2 substrate : 0.198
CYP 2C19 inhibitor : 0.064
CYP 2C19 substrate : 0.83
CYP 2C9 inhibitor : 0.043
CYP 2C9 substrate : 0.307
CYP 2D6 inhibitor : 0.958
CYP 2D6 substrate : 0.756
CYP 3A4 inhibitor : 0.331
CYP 3A4 substrate : 0.688
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MEDICINAL CHEMISTRY
QED : 0.62
SAscore : 5.153
Fsp : 0.667
MCE-18 : 39.467
NPscore : 2.238
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 : 0.045
H-HT : 0.527
DILI : 0.183
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.503
FDAMDD : 0.896
Skin Sensitization : 0.326
Carcinogencity : 0.06
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.809
Bioconcentration Factor : 0.608
IGC50 : 2.522
LC50FM : 4.463
LC50DM : 4.726
NR-AR : 0.01
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.001
NR-ER : 0.555
NR-ER-LBD : 0.766
NR-PPAR-gamma : 0.007
SR-ARE : 0.044
SR-ATAD5 : 0.004
SR-HSE : 0.005
SR-MMP : 0.005
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 : 11.263
t1/2 : 0.638
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