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Plant List having: Nigakilactone-M,N,H,J,K,L | 1 | Canna indica |
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Details of : Nigakilactone-M,N,H,J,K,L
Canonical Smiles : CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(C4(CC(=O)O3)O)(C)O)OC)O)C)C)OC
Inchi Key : WTMHOKZZJFYIGE-FCESQLEQSA-N
IUPAC : (1S,2S,6S,7S,9R,13S,14R,15R,16S,17S)-13,14,16-trihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
Pubchem ID : 467797
Smiles : COC1=CC(C)C2CC3OC(=O)CC4(O)C(C)(O)C(OC)C(O)C(C2(C)C1=O)C34C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 424.21
Volume : 417.255
Density : 1.017
nHA : 8
nHD : 3
nRot : 2
nRing : 4
Max Ring : 16
nHet: 8
fChar : 0
nRig : 22
Flexibility : 0.091
Stereo Centers : 10
TPSA : 122.52
logS : -2.217
logP: 0.672
logD7.4 : 0.861
ABSORPTION
Caco-2 Permeability : -4.922
MDCK Permeability : 0.0000244559
Pgp-inhibitor : 0.996
Pgp-substrate : 0.564
HIA : 0.752
F20% : 0.572
F30% : 0.966
DISTRIBUTION
PPB : 0.417376
VD : 0.501
BBB Penetration : 0.927
Fu : 0.435261
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.388
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.825
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.064
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.129
CYP 3A4 inhibitor : 0.323
CYP 3A4 substrate : 0.672
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MEDICINAL CHEMISTRY
QED : 0.55
SAscore : 5.42
Fsp : 0.818
MCE-18 : 85.8
NPscore : 3.341
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.644
DILI : 0.04
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.613
FDAMDD : 0.905
Skin Sensitization : 0.049
Carcinogencity : 0.085
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.405
Bioconcentration Factor : 0.38
IGC50 : 2.019
LC50FM : 2.707
LC50DM : 4.456
NR-AR : 0.05
NR-AR-LBD: 0.259
NR-AhR : 0.013
NR-Aromatase : 0.771
NR-ER : 0.09
NR-ER-LBD : 0.056
NR-PPAR-gamma : 0.011
SR-ARE : 0.056
SR-ATAD5 : 0.526
SR-HSE : 0.01
SR-MMP : 0.798
SR-p53 : 0.905
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.049
t1/2 : 0.123
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