Chemoinformaics analysis of Demethylwedelolactone


Molecular Weight 300.222 nRot 0
Heavy Atom Molecular Weight 292.158 nRig 21
Exact Molecular Weight 300.027 nRing 4
Solubility: LogS -3.848 nHRing 2
Solubility: LogP 2.571 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 17
No. of Oxygen atom 7 No. of Arom Bond 20
nHA 7 APOL 35.9983
nHD 4 BPOL 12.3657
QED 0.29
Synth 2.802
Natural Product Likeliness 1.51
NR-PPAR-gamma 0.953
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.766
HIA 0.198
CACO-2 -5.153
MDCK 0.000008
BBB 0.007
PPB 0.898776
VDSS 0.706
FU 0.159602
CYP1A2-inh 0.983
CYP1A2-sub 0.239
CYP2c19-inh 0.045
CYP2c19-sub 0.048
CYP2c9-inh 0.59
CYP2c9-sub 0.874
CYP2d6-inh 0.232
CYP2d6-sub 0.258
CYP3a4-inh 0.183
CYP3a4-sub 0.04
CL 10.086
T12 0.898
hERG 0.007
Ames 0.355
ROA 0.037
SkinSen 0.932
Carcinogencity 0.033
EI 0.941
Respiratory 0.074
NR-Aromatase 0.844
Antiviral Yes
Prediction 0.604357