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Plant Name |
Plant List having: (+)-8,9-Didehydro-Nootkatone | 1 | Begonia palmata |
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Details of : (+)-8,9-Didehydro-Nootkatone
Canonical Smiles : C[C@@H]1CC(C=C2C=C[C@H](C[C@@]12C)C(=C)C)=O
Inchi Key : PHRADXUJOZKVDN-JMSVASOKSA-N
IUPAC : (4R,4aS,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6-tetrahydronaphthalen-2(3H)-one
Pubchem ID :
Smiles : C=C(C)C1=CC=C2CC(=O)C[C@@H](C)[C@]2(C)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 216.15
Volume : 249.128
Density : 0.868
nHA : 1
nHD : 0
nRot : 1
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 13
Flexibility : 0.077
Stereo Centers : 2
TPSA : 17.07
logS : -2.85
logP: 3.051
logD7.4 : 2.565
ABSORPTION
Caco-2 Permeability : -4.721
MDCK Permeability : 0.0000408935
Pgp-inhibitor : 0.968
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.774527
VD : 1.767
BBB Penetration : 0.854
Fu : 0.290882
METABOLISM
CYP 1A2 inhibitor : 0.253
CYP 1A2 substrate : 0.372
CYP 2C19 inhibitor : 0.317
CYP 2C19 substrate : 0.89
CYP 2C9 inhibitor : 0.309
CYP 2C9 substrate : 0.145
CYP 2D6 inhibitor : 0.036
CYP 2D6 substrate : 0.244
CYP 3A4 inhibitor : 0.067
CYP 3A4 substrate : 0.643
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MEDICINAL CHEMISTRY
QED : 0.651
SAscore : 4.324
Fsp : 0.533
MCE-18 : 34.087
NPscore : 2.423
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.031
H-HT : 0.505
DILI : 0.172
AMES Toxicity : 0.209
Rat Oral Acute Toxicity : 0.155
FDAMDD : 0.18
Skin Sensitization : 0.962
Carcinogencity : 0.615
Eye Corrosion : 0.929
Eye Irritation : 0.962
Respiratory Toxicity : 0.966
Bioconcentration Factor : 0.516
IGC50 : 2.745
LC50FM : 4.317
LC50DM : 3.695
NR-AR : 0.178
NR-AR-LBD: 0.01
NR-AhR : 0.135
NR-Aromatase : 0.133
NR-ER : 0.063
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.008
SR-ARE : 0.5
SR-ATAD5 : 0.025
SR-HSE : 0.282
SR-MMP : 0.378
SR-p53 : 0.225
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.247
t1/2 : 0.737
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