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Plant Name |
Plant List having: (+)-(1s,10r)-1,10-Dimethylbicyclo(4.4.0)-Dec-6-En-3-One | 1 | Begonia palmata |
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Details of : (+)-(1s,10r)-1,10-Dimethylbicyclo(4.4.0)-Dec-6-En-3-One
Canonical Smiles : C1CC=C2[C@]([C@@H]1C)(CC(=O)CC2)C
Inchi Key : RKKGFWOMSDLRQL-JVMLCUHDNA-N
IUPAC :
Pubchem ID :
Smiles : C[C@@H]1CCC=C2CCC(=O)C[C@]21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 178.14
Volume : 202.513
Density : 0.88
nHA : 1
nHD : 0
nRot : 0
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 2
TPSA : 17.07
logS : -1.971
logP: 2.579
logD7.4 : 2.592
ABSORPTION
Caco-2 Permeability : -4.523
MDCK Permeability : 0.0000192607
Pgp-inhibitor : 0.067
Pgp-substrate : 0.003
HIA : 0.003
F20% : 0.453
F30% : 0.049
DISTRIBUTION
PPB : 0.749507
VD : 0.791
BBB Penetration : 0.906
Fu : 0.204962
METABOLISM
CYP 1A2 inhibitor : 0.204
CYP 1A2 substrate : 0.594
CYP 2C19 inhibitor : 0.183
CYP 2C19 substrate : 0.892
CYP 2C9 inhibitor : 0.103
CYP 2C9 substrate : 0.624
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.65
CYP 3A4 inhibitor : 0.287
CYP 3A4 substrate : 0.281
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MEDICINAL CHEMISTRY
QED : 0.521
SAscore : 3.87
Fsp : 0.75
MCE-18 : 32
NPscore : 2.829
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.195
DILI : 0.079
AMES Toxicity : 0.051
Rat Oral Acute Toxicity : 0.09
FDAMDD : 0.155
Skin Sensitization : 0.144
Carcinogencity : 0.933
Eye Corrosion : 0.422
Eye Irritation : 0.896
Respiratory Toxicity : 0.891
Bioconcentration Factor : 0.574
IGC50 : 2.196
LC50FM : 3.078
LC50DM : 3.785
NR-AR : 0.105
NR-AR-LBD: 0.084
NR-AhR : 0.055
NR-Aromatase : 0.237
NR-ER : 0.167
NR-ER-LBD : 0.304
NR-PPAR-gamma : 0.406
SR-ARE : 0.179
SR-ATAD5 : 0.027
SR-HSE : 0.072
SR-MMP : 0.436
SR-p53 : 0.661
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 : 11.468
t1/2 : 0.711
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