Chemoinformaics analysis of  3-Demethyl-Beta-Lumicolchicine


Molecular Weight 385.416 nRot 4
Heavy Atom Molecular Weight 362.232 nRig 20
Exact Molecular Weight 385.153 nRing 4
Solubility: LogS -3.228 nHRing 0
Solubility: LogP 1.677 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
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 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 56.3182
nHD 2 BPOL 30.5878
QED 0.742
Synth 4.521
Natural Product Likeliness 1.304
NR-PPAR-gamma 0.908
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.301
HIA 0.029
CACO-2 -5.006
MDCK 0.0000122
BBB 0.206
PPB 0.913029
VDSS 1.14
FU 0.100351
CYP1A2-inh 0.527
CYP1A2-sub 0.96
CYP2c19-inh 0.022
CYP2c19-sub 0.802
CYP2c9-inh 0.011
CYP2c9-sub 0.34
CYP2d6-inh 0.084
CYP2d6-sub 0.302
CYP3a4-inh 0.068
CYP3a4-sub 0.682
CL 4.328
T12 0.268
hERG 0.231
Ames 0.592
ROA 0.268
SkinSen 0.633
Carcinogencity 0.036
EI 0.013
Respiratory 0.429
NR-Aromatase 0.612
Antiviral Yes
Prediction 0.574357