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Plant Name |
Plant List having: 2,3-didemethyl-N-deacetylcolchicine | 1 | Gloriosa superba |
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Details of : 2,3-didemethyl-N-deacetylcolchicine
Canonical Smiles : COC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)O)O)NC=O
Inchi Key : DYWUETZJTIACBT-UHFFFAOYSA-N
IUPAC : N-(2,3-dihydroxy-1,10-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide
Pubchem ID : 628637
Smiles : COc1c(O)c(O)cc2c1-c1ccc(OC)c(=O)cc1C(NC=O)CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 357.12
Volume : 354.157
Density : 1.008
nHA : 7
nHD : 3
nRot : 4
nRing : 3
Max Ring : 16
nHet: 7
fChar : 0
nRig : 20
Flexibility : 0.2
Stereo Centers : 1
TPSA : 105.09
logS : -4
logP: 0.618
logD7.4 : 1.154
ABSORPTION
Caco-2 Permeability : -4.892
MDCK Permeability : 0.00000504095
Pgp-inhibitor : 0.002
Pgp-substrate : 0.948
HIA : 0.017
F20% : 0.005
F30% : 0.106
DISTRIBUTION
PPB : 0.791842
VD : 1.083
BBB Penetration : 0.146
Fu : 0.121605
METABOLISM
CYP 1A2 inhibitor : 0.33
CYP 1A2 substrate : 0.889
CYP 2C19 inhibitor : 0.189
CYP 2C19 substrate : 0.19
CYP 2C9 inhibitor : 0.221
CYP 2C9 substrate : 0.72
CYP 2D6 inhibitor : 0.216
CYP 2D6 substrate : 0.495
CYP 3A4 inhibitor : 0.35
CYP 3A4 substrate : 0.38
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MEDICINAL CHEMISTRY
QED : 0.57
SAscore : 3.306
Fsp : 0.263
MCE-18 : 61.75
NPscore : 1.527
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.036
H-HT : 0.211
DILI : 0.502
AMES Toxicity : 0.527
Rat Oral Acute Toxicity : 0.023
FDAMDD : 0.793
Skin Sensitization : 0.33
Carcinogencity : 0.033
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.263
Bioconcentration Factor : 0.566
IGC50 : 3.752
LC50FM : 4.283
LC50DM : 6.012
NR-AR : 0.021
NR-AR-LBD: 0.056
NR-AhR : 0.886
NR-Aromatase : 0.644
NR-ER : 0.757
NR-ER-LBD : 0.728
NR-PPAR-gamma : 0.932
SR-ARE : 0.807
SR-ATAD5 : 0.882
SR-HSE : 0.791
SR-MMP : 0.908
SR-p53 : 0.91
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 2.092
t1/2 : 0.559
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