Chemoinformaics analysis of 2-HYDROXY-1,7,8-TRIMETHYL-17-METHYLIDENE-15-OXATRICYCLO[9.3.2.14,8]HEPTADEC-11-EN-16-ONE
Molecular Weight | 318.457 | nRot | 0 |
Heavy Atom Molecular Weight | 288.217 | nRig | 21 |
Exact Molecular Weight | 318.219 | nRing | 3 |
Solubility: LogS | -4.891 | nHRing | 2 |
Solubility: LogP | 4.033 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 55.8098 |
nHD | 1 | BPOL | 32.7002 |
QED | 0.539 |
Synth | 6.13 |
Natural Product Likeliness | 3.097 |
NR-PPAR-gamma | 0.459 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.86 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.7 |
MDCK | 0.0000228 |
BBB | 0.867 |
PPB | 0.887479 |
VDSS | 1.753 |
FU | 0.129879 |
CYP1A2-inh | 0.081 |
CYP1A2-sub | 0.486 |
CYP2c19-inh | 0.177 |
CYP2c19-sub | 0.819 |
CYP2c9-inh | 0.232 |
CYP2c9-sub | 0.402 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.836 |
CYP3a4-inh | 0.656 |
CYP3a4-sub | 0.338 |
CL | 13.347 |
T12 | 0.08 |
hERG | 0.042 |
Ames | 0.014 |
ROA | 0.032 |
SkinSen | 0.641 |
Carcinogencity | 0.482 |
EI | 0.057 |
Respiratory | 0.891 |
NR-Aromatase | 0.452 |
Antiviral | Yes |
Prediction | 0.546438 |