Chemoinformaics analysis of (1s,2s,5s,8s)-2-methyl-6-methylidene-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecan-8-ol
Molecular Weight | 234.339 | nRot | 0 |
Heavy Atom Molecular Weight | 212.163 | nRig | 15 |
Exact Molecular Weight | 234.162 | nRing | 3 |
Solubility: LogS | -4.544 | nHRing | 2 |
Solubility: LogP | 3.27 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 41.3234 |
nHD | 1 | BPOL | 23.8066 |
QED | 0.652 |
Synth | 6.143 |
Natural Product Likeliness | 3.339 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.002 |
HIA | 0.008 |
CACO-2 | -4.611 |
MDCK | 0.000014 |
BBB | 0.941 |
PPB | 0.862066 |
VDSS | 2.111 |
FU | 0.0695952 |
CYP1A2-inh | 0.077 |
CYP1A2-sub | 0.295 |
CYP2c19-inh | 0.095 |
CYP2c19-sub | 0.905 |
CYP2c9-inh | 0.058 |
CYP2c9-sub | 0.079 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.527 |
CYP3a4-inh | 0.136 |
CYP3a4-sub | 0.619 |
CL | 14.754 |
T12 | 0.085 |
hERG | 0.008 |
Ames | 0.029 |
ROA | 0.351 |
SkinSen | 0.058 |
Carcinogencity | 0.948 |
EI | 0.071 |
Respiratory | 0.812 |
NR-Aromatase | 0.412 |
Antiviral | Yes |
Prediction | 0.869337 |