Chemoinformaics analysis of Dihydrocumambrin A
Molecular Weight | 308.374 | nRot | 1 |
Heavy Atom Molecular Weight | 284.182 | nRig | 17 |
Exact Molecular Weight | 308.162 | nRing | 3 |
Solubility: LogS | -1.962 | nHRing | 1 |
Solubility: LogP | 2.16 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 48.403 |
nHD | 1 | BPOL | 29.285 |
QED | 0.591 |
Synth | 4.631 |
Natural Product Likeliness | 3.272 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.026 |
Pgp-sub | 0.006 |
HIA | 0.609 |
CACO-2 | -4.678 |
MDCK | 0.0000965 |
BBB | 0.974 |
PPB | 0.502708 |
VDSS | 0.953 |
FU | 0.426008 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.103 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.723 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.097 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.143 |
CYP3a4-inh | 0.195 |
CYP3a4-sub | 0.307 |
CL | 11.449 |
T12 | 0.274 |
hERG | 0.005 |
Ames | 0.014 |
ROA | 0.785 |
SkinSen | 0.042 |
Carcinogencity | 0.106 |
EI | 0.023 |
Respiratory | 0.067 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.842764 |