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Plant Name |
Plant List having: 8-(3,3-Dimethylallyl)Spatheliachromene | 1 | Dioscorea sp. |
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Details of : 8-(3,3-Dimethylallyl)Spatheliachromene
Canonical Smiles : Cc1=Cc(=O)C2=C(O1)C(=C3C(=C2O)C=Cc(O3)(C)C)Cc=C(C)C
Inchi Key : Nvmmhcgadvncfh-Uhfffaoysa-N
IUPAC : 5-Hydroxy-2,2,8-Trimethyl-10-(3-Methylbut-2-Enyl)Pyrano[3,2-G]Chromen-6-One
Pubchem ID : 441961
Smiles : CC(C)=CCc1c2c(c(O)c3c(=O)cc(C)oc13)C=CC(C)(C)O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 326.15
Volume : 345.512
Density : 0.944
nHA : 4
nHD : 1
nRot : 2
nRing : 3
Max Ring : 14
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 0
TPSA : 59.67
logS : -3.098
logP: 5.857
logD7.4 : 4.072
ABSORPTION
Caco-2 Permeability : -4.659
MDCK Permeability : 0.0000179157
Pgp-inhibitor : 0.257
Pgp-substrate : 0.002
HIA : 0.149
F20% : 0.018
F30% : 0.04
DISTRIBUTION
PPB : 0.858562
VD : 1.275
BBB Penetration : 0.02
Fu : 0.0943036
METABOLISM
CYP 1A2 inhibitor : 0.798
CYP 1A2 substrate : 0.728
CYP 2C19 inhibitor : 0.809
CYP 2C19 substrate : 0.465
CYP 2C9 inhibitor : 0.833
CYP 2C9 substrate : 0.859
CYP 2D6 inhibitor : 0.689
CYP 2D6 substrate : 0.275
CYP 3A4 inhibitor : 0.505
CYP 3A4 substrate : 0.219
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MEDICINAL CHEMISTRY
QED : 0.826
SAscore : 3.26
Fsp : 0.35
MCE-18 : 43.556
NPscore : 3.042
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.94
DILI : 0.894
AMES Toxicity : 0.068
Rat Oral Acute Toxicity : 0.956
FDAMDD : 0.337
Skin Sensitization : 0.527
Carcinogencity : 0.886
Eye Corrosion : 0.003
Eye Irritation : 0.026
Respiratory Toxicity : 0.745
Bioconcentration Factor : 1.479
IGC50 : 3.411
LC50FM : 5.029
LC50DM : 5.813
NR-AR : 0.014
NR-AR-LBD: 0.099
NR-AhR : 0.896
NR-Aromatase : 0.896
NR-ER : 0.137
NR-ER-LBD : 0.67
NR-PPAR-gamma : 0.875
SR-ARE : 0.801
SR-ATAD5 : 0.026
SR-HSE : 0.72
SR-MMP : 0.904
SR-p53 : 0.947
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.757
t1/2 : 0.175
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