Chemoinformaics analysis of Colchicine, N-methyl-


Molecular Weight 413.47 nRot 5
Heavy Atom Molecular Weight 386.254 nRig 20
Exact Molecular Weight 413.184 nRing 3
Solubility: LogS -2.655 nHRing 0
Solubility: LogP 1.575 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 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 62.3254
nHD 0 BPOL 37.4766
QED 0.749
Synth 3.111
Natural Product Likeliness 0.626
NR-PPAR-gamma 0.032
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.979
Pgp-sub 0.94
HIA 0.003
CACO-2 -4.619
MDCK 0.0000353
BBB 0.516
PPB 0.749239
VDSS 0.825
FU 0.17673
CYP1A2-inh 0.082
CYP1A2-sub 0.951
CYP2c19-inh 0.332
CYP2c19-sub 0.931
CYP2c9-inh 0.144
CYP2c9-sub 0.791
CYP2d6-inh 0.061
CYP2d6-sub 0.592
CYP3a4-inh 0.537
CYP3a4-sub 0.924
CL 2.3
T12 0.301
hERG 0.051
Ames 0.156
ROA 0.058
SkinSen 0.066
Carcinogencity 0.026
EI 0.016
Respiratory 0.032
NR-Aromatase 0.775
Antiviral Yes
Prediction 0.771057