Chemoinformaics analysis of (5R,6S)-5,6,9-TRIMETHYLTETRACYCLO[7.2.1.01,6.08,10]DODECAN-2-OL
Molecular Weight | 220.356 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 15 |
Exact Molecular Weight | 220.183 | nRing | 5 |
Solubility: LogS | -4.409 | nHRing | 0 |
Solubility: LogP | 3.375 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.855 |
nHD | 1 | BPOL | 24.077 |
QED | 0.664 |
Synth | 6.282 |
Natural Product Likeliness | 3.027 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.748 |
MDCK | 0.0000403 |
BBB | 0.779 |
PPB | 0.886858 |
VDSS | 1.125 |
FU | 0.131119 |
CYP1A2-inh | 0.094 |
CYP1A2-sub | 0.499 |
CYP2c19-inh | 0.088 |
CYP2c19-sub | 0.942 |
CYP2c9-inh | 0.179 |
CYP2c9-sub | 0.461 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.813 |
CYP3a4-inh | 0.498 |
CYP3a4-sub | 0.267 |
CL | 18.916 |
T12 | 0.128 |
hERG | 0.033 |
Ames | 0.054 |
ROA | 0.177 |
SkinSen | 0.496 |
Carcinogencity | 0.062 |
EI | 0.02 |
Respiratory | 0.823 |
NR-Aromatase | 0.043 |
Antiviral | Yes |
Prediction | 0.910264 |