Chemoinformaics analysis of  Beta-Lumicolchicone


Molecular Weight 399.443 nRot 5
Heavy Atom Molecular Weight 374.243 nRig 21
Exact Molecular Weight 399.168 nRing 4
Solubility: LogS -2.608 nHRing 0
Solubility: LogP 2.102 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 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 59.3218
nHD 1 BPOL 34.3302
QED 0.83
Synth 4.524
Natural Product Likeliness 0.933
NR-PPAR-gamma 0.838
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.009
HIA 0.02
CACO-2 -4.69
MDCK 0.0000309
BBB 0.552
PPB 0.907692
VDSS 1.229
FU 0.0696949
CYP1A2-inh 0.058
CYP1A2-sub 0.979
CYP2c19-inh 0.024
CYP2c19-sub 0.933
CYP2c9-inh 0.025
CYP2c9-sub 0.442
CYP2d6-inh 0.019
CYP2d6-sub 0.602
CYP3a4-inh 0.099
CYP3a4-sub 0.923
CL 4.74
T12 0.131
hERG 0.226
Ames 0.085
ROA 0.58
SkinSen 0.193
Carcinogencity 0.03
EI 0.013
Respiratory 0.836
NR-Aromatase 0.825
Antiviral Yes
Prediction 0.621583