Chemoinformaics analysis of BICYCLO[4.3.0]NONANE, 2,2,6,7-TETRAMETHYL-7-HYDROXY-
Molecular Weight | 196.334 | nRot | 0 |
Heavy Atom Molecular Weight | 172.142 | nRig | 10 |
Exact Molecular Weight | 196.183 | nRing | 2 |
Solubility: LogS | -3.383 | nHRing | 0 |
Solubility: LogP | 3.778 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 38.515 |
nHD | 1 | BPOL | 24.077 |
QED | 0.63 |
Synth | 3.726 |
Natural Product Likeliness | 2.691 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.016 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -4.508 |
MDCK | 0.0000145 |
BBB | 0.238 |
PPB | 0.929269 |
VDSS | 1.344 |
FU | 0.138643 |
CYP1A2-inh | 0.103 |
CYP1A2-sub | 0.622 |
CYP2c19-inh | 0.2 |
CYP2c19-sub | 0.943 |
CYP2c9-inh | 0.214 |
CYP2c9-sub | 0.739 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.605 |
CYP3a4-inh | 0.089 |
CYP3a4-sub | 0.297 |
CL | 10.452 |
T12 | 0.18 |
hERG | 0.018 |
Ames | 0.008 |
ROA | 0.048 |
SkinSen | 0.231 |
Carcinogencity | 0.04 |
EI | 0.861 |
Respiratory | 0.885 |
NR-Aromatase | 0.085 |
Antiviral | Yes |
Prediction | 0.792807 |