Chemoinformaics analysis of  O-Desmethyl-N-Formyl-Desacetyl-Beta-Lumicolchicine


Molecular Weight 329.308 nRot 2
Heavy Atom Molecular Weight 314.188 nRig 23
Exact Molecular Weight 329.09 nRing 4
Solubility: LogS -2.433 nHRing 0
Solubility: LogP 0.93 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 44.3039
nHD 5 BPOL 17.3541
QED 0.398
Synth 4.843
Natural Product Likeliness 1.069
NR-PPAR-gamma 0.922
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.075
CACO-2 -5.484
MDCK 0.0000034
BBB 0.01
PPB 0.904972
VDSS 0.585
FU 0.102647
CYP1A2-inh 0.031
CYP1A2-sub 0.076
CYP2c19-inh 0.017
CYP2c19-sub 0.104
CYP2c9-inh 0.022
CYP2c9-sub 0.803
CYP2d6-inh 0.013
CYP2d6-sub 0.184
CYP3a4-inh 0.096
CYP3a4-sub 0.27
CL 6.651
T12 0.866
hERG 0.008
Ames 0.022
ROA 0.387
SkinSen 0.574
Carcinogencity 0.105
EI 0.029
Respiratory 0.191
NR-Aromatase 0.048
Antiviral Yes
Prediction 0.773125