Chemoinformaics analysis of 1-Demethylcolchicine


Molecular Weight 385.416 nRot 4
Heavy Atom Molecular Weight 362.232 nRig 21
Exact Molecular Weight 385.153 nRing 3
Solubility: LogS -4.442 nHRing 0
Solubility: LogP 3.327 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 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 56.3182
nHD 2 BPOL 30.5878
QED 0.486
Synth 3.018
Natural Product Likeliness -0.141
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.978
Pgp-sub 0.006
HIA 0.029
CACO-2 -4.851
MDCK 0.000152061
BBB 0.295
PPB 0.979093
VDSS 0.414
FU 0.026799
CYP1A2-inh 0.141
CYP1A2-sub 0.055
CYP2c19-inh 0.924
CYP2c19-sub 0.063
CYP2c9-inh 0.923
CYP2c9-sub 0.072
CYP2d6-inh 0.521
CYP2d6-sub 0.126
CYP3a4-inh 0.853
CYP3a4-sub 0.818
CL 4.058
T12 0.34
hERG 0.313
Ames 0.028
ROA 0.007
SkinSen 0.252
Carcinogencity 0.403
EI 0.01
Respiratory 0.008
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.701308