Chemoinformaics analysis of (-)-(5R, 6R, 7S, 9R, 10S)-cadinan-3-ene-6, 7-diol
Molecular Weight | 238.371 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 11 |
Exact Molecular Weight | 238.193 | nRing | 2 |
Solubility: LogS | -3.727 | nHRing | 0 |
Solubility: LogP | 3.66 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 43.9906 |
nHD | 2 | BPOL | 26.0834 |
QED | 0.69 |
Synth | 4.554 |
Natural Product Likeliness | 2.992 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.012 |
CACO-2 | -4.419 |
MDCK | 0.0000213 |
BBB | 0.955 |
PPB | 0.936711 |
VDSS | 1.152 |
FU | 0.0510086 |
CYP1A2-inh | 0.194 |
CYP1A2-sub | 0.297 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.905 |
CYP2c9-inh | 0.064 |
CYP2c9-sub | 0.609 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.341 |
CYP3a4-inh | 0.068 |
CYP3a4-sub | 0.316 |
CL | 10.688 |
T12 | 0.078 |
hERG | 0.05 |
Ames | 0.03 |
ROA | 0.403 |
SkinSen | 0.037 |
Carcinogencity | 0.035 |
EI | 0.014 |
Respiratory | 0.833 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.922434 |