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Plant Name |
Plant List having: 11,13-Dihydrovernoladin | 1 | Begonia palmata |
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Details of : 11,13-Dihydrovernoladin
Canonical Smiles : Cc1C2C(Cc3(Coc(=O)C(=C)C3C2Oc1=O)C=C)Oc(=O)C(=C)Co
Inchi Key : Ywlgrtpmzjkchr-Kgmasngisa-N
IUPAC : [(3S,3Ar,4S,5Ar,9Ar,9Br)-5A-Ethenyl-3-Methyl-9-Methylidene-2,8-Dioxo-3A,4,5,6,9A,9B-Hexahydro-3H-Furo[2,3-F]Isochromen-4-Yl] 2-(Hydroxymethyl)Prop-2-Enoate
Pubchem ID : 23786372
Smiles : C=CC12COC(=O)C(=C)C1C1OC(=O)C(C)C1C(OC(=O)C(=C)CO)C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 362.14
Volume : 357.224
Density : 1.014
nHA : 7
nHD : 1
nRot : 5
nRing : 3
Max Ring : 13
nHet: 7
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 6
TPSA : 99.13
logS : -2.058
logP: 0.535
logD7.4 : 0.829
ABSORPTION
Caco-2 Permeability : -5.053
MDCK Permeability : 0.0000739925
Pgp-inhibitor : 0.004
Pgp-substrate : 0
HIA : 0.029
F20% : 0.057
F30% : 0.28
DISTRIBUTION
PPB : 0.399529
VD : 0.53
BBB Penetration : 0.32
Fu : 0.627313
METABOLISM
CYP 1A2 inhibitor : 0.053
CYP 1A2 substrate : 0.153
CYP 2C19 inhibitor : 0.038
CYP 2C19 substrate : 0.222
CYP 2C9 inhibitor : 0.095
CYP 2C9 substrate : 0.058
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.099
CYP 3A4 inhibitor : 0.824
CYP 3A4 substrate : 0.265
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MEDICINAL CHEMISTRY
QED : 0.344
SAscore : 5.156
Fsp : 0.526
MCE-18 : 56.138
NPscore : 3.252
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.096
DILI : 0.572
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.855
FDAMDD : 0.388
Skin Sensitization : 0.121
Carcinogencity : 0.409
Eye Corrosion : 0.006
Eye Irritation : 0.084
Respiratory Toxicity : 0.724
Bioconcentration Factor : 0.563
IGC50 : 4.122
LC50FM : 5.106
LC50DM : 4.905
NR-AR : 0.027
NR-AR-LBD: 0.858
NR-AhR : 0.02
NR-Aromatase : 0.469
NR-ER : 0.05
NR-ER-LBD : 0.73
NR-PPAR-gamma : 0.839
SR-ARE : 0.965
SR-ATAD5 : 0.906
SR-HSE : 0.928
SR-MMP : 0.704
SR-p53 : 0.972
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.257
t1/2 : 0.113
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