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Plant Name |
Plant List having: 3-(1,1-dimethylallyl)- scopoletin | 1 | Antidesma acidum |
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Details of : 3-(1,1-dimethylallyl)- scopoletin
Canonical Smiles : CC(C)(C=C)C1=CC2=CC(=C(C=C2OC1=O)O)OC
Inchi Key : NEUWPSXOYGGGFO-UHFFFAOYSA-N
IUPAC : 7-hydroxy-6-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one
Pubchem ID : 5377569
Smiles : CC(C)(C=C)C1=CC2=CC(=C(C=C2OC1=O)O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 260.1
Volume : 270.225
Density : 0.963
nHA : 4
nHD : 1
nRot : 3
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 13
Flexibility : 0.231
Stereo Centers : 0
TPSA : 59.67
logS : -4.398
logP: 3.121
logD7.4 : 3.219
ABSORPTION
Caco-2 Permeability : -4.693
MDCK Permeability : 0.0000206922
Pgp-inhibitor : 0.324
Pgp-substrate : 0.016
HIA : 0.007
F20% : 0.006
F30% : 0.069
DISTRIBUTION
PPB : 0.938847
VD : 0.897
BBB Penetration : 0.063
Fu : 0.106661
METABOLISM
CYP 1A2 inhibitor : 0.973
CYP 1A2 substrate : 0.902
CYP 2C19 inhibitor : 0.806
CYP 2C19 substrate : 0.42
CYP 2C9 inhibitor : 0.555
CYP 2C9 substrate : 0.905
CYP 2D6 inhibitor : 0.781
CYP 2D6 substrate : 0.882
CYP 3A4 inhibitor : 0.574
CYP 3A4 substrate : 0.28
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MEDICINAL CHEMISTRY
QED : 0.68
SAscore : 2.732
Fsp : 0.267
MCE-18 : 15
NPscore : 1.612
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.135
DILI : 0.599
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.117
FDAMDD : 0.877
Skin Sensitization : 0.691
Carcinogencity : 0.249
Eye Corrosion : 0.31
Eye Irritation : 0.946
Respiratory Toxicity : 0.424
Bioconcentration Factor : 1.789
IGC50 : 4.601
LC50FM : 4.765
LC50DM : 5.575
NR-AR : 0.098
NR-AR-LBD: 0.013
NR-AhR : 0.431
NR-Aromatase : 0.6
NR-ER : 0.263
NR-ER-LBD : 0.2
NR-PPAR-gamma : 0.274
SR-ARE : 0.639
SR-ATAD5 : 0.232
SR-HSE : 0.376
SR-MMP : 0.824
SR-p53 : 0.8
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 1.606
t1/2 : 0.433
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