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Plant List having: 6S-2,3,8,8-Tetramethyltricyclo[5.2.2.0(1,6)]undec-2-ene | 1 | Lantana camara |
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Details of : 6S-2,3,8,8-Tetramethyltricyclo[5.2.2.0(1,6)]undec-2-ene
Canonical Smiles : CC1=C(C23CCC(C2CC1)C(C3)(C)C)C
Inchi Key : HOOYRFUYENDQNP-UHFFFAOYSA-N
IUPAC : 2,3,8,8-tetramethyltricyclo[5.2.2.01,6]undec-2-ene
Pubchem ID : 604977
Smiles : CC1=C(C23CCC(C2CC1)C(C3)(C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 239.69
Density : 0.852
nHA : 0
nHD : 0
nRot : 0
nRing : 3
Max Ring : 6
nHet: 0
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 3
TPSA : 0
logS : -5.85
logP: 5.183
logD7.4 : 4.725
ABSORPTION
Caco-2 Permeability : -4.713
MDCK Permeability : 0.0000163481
Pgp-inhibitor : 0.247
Pgp-substrate : 0
HIA : 0.005
F20% : 0.835
F30% : 0.674
DISTRIBUTION
PPB : 0.983387
VD : 4.188
BBB Penetration : 0.512
Fu : 0.0219442
METABOLISM
CYP 1A2 inhibitor : 0.179
CYP 1A2 substrate : 0.699
CYP 2C19 inhibitor : 0.477
CYP 2C19 substrate : 0.944
CYP 2C9 inhibitor : 0.3
CYP 2C9 substrate : 0.79
CYP 2D6 inhibitor : 0.042
CYP 2D6 substrate : 0.572
CYP 3A4 inhibitor : 0.102
CYP 3A4 substrate : 0.221
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MEDICINAL CHEMISTRY
QED : 0.507
SAscore : 4.913
Fsp : 0.867
MCE-18 : 50.214
NPscore : 2.286
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.214
DILI : 0.172
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.055
FDAMDD : 0.153
Skin Sensitization : 0.434
Carcinogencity : 0.041
Eye Corrosion : 0.127
Eye Irritation : 0.601
Respiratory Toxicity : 0.831
Bioconcentration Factor : 3.154
IGC50 : 4.106
LC50FM : 4.337
LC50DM : 5.359
NR-AR : 0.042
NR-AR-LBD: 0.006
NR-AhR : 0.002
NR-Aromatase : 0.034
NR-ER : 0.11
NR-ER-LBD : 0.463
NR-PPAR-gamma : 0.004
SR-ARE : 0.042
SR-ATAD5 : 0.004
SR-HSE : 0.135
SR-MMP : 0.219
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 15.159
t1/2 : 0.066
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