Chemoinformaics analysis of Dihydrosuberenol
Molecular Weight | 262.305 | nRot | 4 |
Heavy Atom Molecular Weight | 244.161 | nRig | 12 |
Exact Molecular Weight | 262.121 | nRing | 2 |
Solubility: LogS | -3.07 | nHRing | 1 |
Solubility: LogP | 2.219 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 40.2603 |
nHD | 1 | BPOL | 22.3977 |
QED | 0.86 |
Synth | 2.345 |
Natural Product Likeliness | 1.019 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.081 |
Pgp-sub | 0.064 |
HIA | 0.006 |
CACO-2 | -4.64 |
MDCK | 0.0000183 |
BBB | 0.174 |
PPB | 0.872266 |
VDSS | 0.655 |
FU | 0.143454 |
CYP1A2-inh | 0.934 |
CYP1A2-sub | 0.947 |
CYP2c19-inh | 0.524 |
CYP2c19-sub | 0.465 |
CYP2c9-inh | 0.138 |
CYP2c9-sub | 0.881 |
CYP2d6-inh | 0.479 |
CYP2d6-sub | 0.878 |
CYP3a4-inh | 0.051 |
CYP3a4-sub | 0.238 |
CL | 11.326 |
T12 | 0.65 |
hERG | 0.062 |
Ames | 0.03 |
ROA | 0.088 |
SkinSen | 0.118 |
Carcinogencity | 0.392 |
EI | 0.777 |
Respiratory | 0.012 |
NR-Aromatase | 0.12 |
Antiviral | Yes |
Prediction | 0.595005 |