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Details of : 2,3-Dimethylcolchicine
Canonical Smiles : CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)O)O
Inchi Key : DEIXKZGDCOFYAR-UHFFFAOYSA-N
IUPAC : N-(2,3-dihydroxy-1,10-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
Pubchem ID : 100173
Smiles : COc1c(O)c(O)cc2c1-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 371.14
Volume : 371.453
Density : 0.999
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 : -3.965
logP: 0.488
logD7.4 : 1.042
ABSORPTION
Caco-2 Permeability : -4.917
MDCK Permeability : 0.00000648037
Pgp-inhibitor : 0.01
Pgp-substrate : 0.97
HIA : 0.045
F20% : 0.01
F30% : 0.053
DISTRIBUTION
PPB : 0.709433
VD : 0.703
BBB Penetration : 0.12
Fu : 0.156833
METABOLISM
CYP 1A2 inhibitor : 0.15
CYP 1A2 substrate : 0.886
CYP 2C19 inhibitor : 0.051
CYP 2C19 substrate : 0.158
CYP 2C9 inhibitor : 0.09
CYP 2C9 substrate : 0.501
CYP 2D6 inhibitor : 0.093
CYP 2D6 substrate : 0.25
CYP 3A4 inhibitor : 0.249
CYP 3A4 substrate : 0.619
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MEDICINAL CHEMISTRY
QED : 0.715
SAscore : 3.081
Fsp : 0.3
MCE-18 : 64.615
NPscore : 1.197
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.599
DILI : 0.424
AMES Toxicity : 0.288
Rat Oral Acute Toxicity : 0.039
FDAMDD : 0.704
Skin Sensitization : 0.229
Carcinogencity : 0.048
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.062
Bioconcentration Factor : 0.641
IGC50 : 3.503
LC50FM : 4.23
LC50DM : 5.894
NR-AR : 0.065
NR-AR-LBD: 0.087
NR-AhR : 0.835
NR-Aromatase : 0.38
NR-ER : 0.79
NR-ER-LBD : 0.569
NR-PPAR-gamma : 0.912
SR-ARE : 0.787
SR-ATAD5 : 0.888
SR-HSE : 0.749
SR-MMP : 0.849
SR-p53 : 0.882
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.389
t1/2 : 0.629
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