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Plant List having: 4,4,5,7,8-pentamethyl-3,4-2H-isocoumarin-3-one | 1 | Coriandum sativum |
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Details of : 4,4,5,7,8-pentamethyl-3,4-2H-isocoumarin-3-one
Canonical Smiles : CC1=CC(=C2C(=C1C)C(=O)OC(=O)C2(C)C)C
Inchi Key : XLQXXRBKUCBZBK-UHFFFAOYSA-N
IUPAC : 4,4,5,7,8-pentamethylisochromene-1,3-dione
Pubchem ID : 599694
Smiles : Cc1cc(C)c2c(c1C)C(=O)OC(=O)C2(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 232.11
Volume : 246.776
Density : 0.941
nHA : 3
nHD : 0
nRot : 0
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 0
TPSA : 43.37
logS : -4.341
logP: 3.813
logD7.4 : 3.289
ABSORPTION
Caco-2 Permeability : -4.849
MDCK Permeability : 0.0000265585
Pgp-inhibitor : 0.024
Pgp-substrate : 0.022
HIA : 0.038
F20% : 0.881
F30% : 0.227
DISTRIBUTION
PPB : 0.913538
VD : 0.874
BBB Penetration : 0.199
Fu : 0.0921418
METABOLISM
CYP 1A2 inhibitor : 0.858
CYP 1A2 substrate : 0.849
CYP 2C19 inhibitor : 0.728
CYP 2C19 substrate : 0.773
CYP 2C9 inhibitor : 0.361
CYP 2C9 substrate : 0.781
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.715
CYP 3A4 inhibitor : 0.345
CYP 3A4 substrate : 0.323
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MEDICINAL CHEMISTRY
QED : 0.51
SAscore : 2.902
Fsp : 0.429
MCE-18 : 33.6
NPscore : 1.099
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.027
DILI : 0.29
AMES Toxicity : 0.059
Rat Oral Acute Toxicity : 0.062
FDAMDD : 0.078
Skin Sensitization : 0.91
Carcinogencity : 0.098
Eye Corrosion : 0.889
Eye Irritation : 0.935
Respiratory Toxicity : 0.592
Bioconcentration Factor : 0.505
IGC50 : 3.519
LC50FM : 4.03
LC50DM : 4.906
NR-AR : 0.065
NR-AR-LBD: 0.008
NR-AhR : 0.059
NR-Aromatase : 0.029
NR-ER : 0.308
NR-ER-LBD : 0.336
NR-PPAR-gamma : 0.232
SR-ARE : 0.067
SR-ATAD5 : 0.005
SR-HSE : 0.231
SR-MMP : 0.119
SR-p53 : 0.175
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.897
t1/2 : 0.265
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