Chemoinformaics analysis of 2,3-didemethyl-N-deacetylcolchicine


Molecular Weight 357.362 nRot 4
Heavy Atom Molecular Weight 338.21 nRig 20
Exact Molecular Weight 357.121 nRing 3
Solubility: LogS -4 nHRing 0
Solubility: LogP 0.618 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 6 No. of Arom Bond 13
nHA 6 APOL 50.3111
nHD 3 BPOL 24.8389
QED 0.57
Synth 3.306
Natural Product Likeliness 1.527
NR-PPAR-gamma 0.932
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.948
HIA 0.017
CACO-2 -4.892
MDCK 0.00000504
BBB 0.146
PPB 0.791842
VDSS 1.083
FU 0.121605
CYP1A2-inh 0.33
CYP1A2-sub 0.889
CYP2c19-inh 0.189
CYP2c19-sub 0.19
CYP2c9-inh 0.221
CYP2c9-sub 0.72
CYP2d6-inh 0.216
CYP2d6-sub 0.495
CYP3a4-inh 0.35
CYP3a4-sub 0.38
CL 2.092
T12 0.559
hERG 0.036
Ames 0.527
ROA 0.023
SkinSen 0.33
Carcinogencity 0.033
EI 0.01
Respiratory 0.263
NR-Aromatase 0.644
Antiviral Yes
Prediction 0.79873