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Plant Name |
Plant List having: 1,5-Dioxo-2,3-Dihydroxyrhamnofola4(10) | 1 | Jatropha curcas |
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Details of : 1,5-Dioxo-2,3-Dihydroxyrhamnofola4(10)
Canonical Smiles : Cc1=C[C@H]2[C@@H](Ccc(=C)[C@@H]2C3=C(C1=O)[C@@H]([C@](C3=O)(C)O)O)C(=C)C
Inchi Key : Pmtakuziychaid-Rdvheephsa-N
IUPAC : (2S,3S,6As,7R,10Ar)-2,3-Dihydroxy-2,5-Dimethyl-10-Methylidene-7-Prop-1-En-2-Yl-3,6A,7,8,9,10A-Hexahydrobenzo[H]Azulene-1,4-Dione
Pubchem ID : 44604950
Smiles : C=C(C)C1CCC(C)c2c1cc(C)c(=O)c1c2C(=O)[C@@](C)(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 328.17
Volume : 348.149
Density : 0.943
nHA : 4
nHD : 2
nRot : 1
nRing : 3
Max Ring : 14
nHet: 4
fChar : 0
nRig : 19
Flexibility : 0.053
Stereo Centers : 4
TPSA : 74.6
logS : -3.746
logP: 2.603
logD7.4 : 1.579
ABSORPTION
Caco-2 Permeability : -4.661
MDCK Permeability : 0.0000123968
Pgp-inhibitor : 0.016
Pgp-substrate : 0.325
HIA : 0.008
F20% : 0.152
F30% : 0.004
DISTRIBUTION
PPB : 0.893656
VD : 2.005
BBB Penetration : 0.638
Fu : 0.0672267
METABOLISM
CYP 1A2 inhibitor : 0.065
CYP 1A2 substrate : 0.798
CYP 2C19 inhibitor : 0.059
CYP 2C19 substrate : 0.88
CYP 2C9 inhibitor : 0.068
CYP 2C9 substrate : 0.596
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.168
CYP 3A4 inhibitor : 0.418
CYP 3A4 substrate : 0.646
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MEDICINAL CHEMISTRY
QED : 0.777
SAscore : 4.64
Fsp : 0.5
MCE-18 : 78.2
NPscore : 1.673
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.41
DILI : 0.098
AMES Toxicity : 0.098
Rat Oral Acute Toxicity : 0.303
FDAMDD : 0.949
Skin Sensitization : 0.052
Carcinogencity : 0.041
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.735
Bioconcentration Factor : 1.199
IGC50 : 4.521
LC50FM : 5.282
LC50DM : 6.554
NR-AR : 0.025
NR-AR-LBD: 0.019
NR-AhR : 0.078
NR-Aromatase : 0.927
NR-ER : 0.145
NR-ER-LBD : 0.65
NR-PPAR-gamma : 0.542
SR-ARE : 0.172
SR-ATAD5 : 0.045
SR-HSE : 0.011
SR-MMP : 0.779
SR-p53 : 0.929
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.857
t1/2 : 0.025
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