Chemoinformaics analysis of Cycloisolongifolene
Molecular Weight | 204.357 | nRot | 0 |
Heavy Atom Molecular Weight | 180.165 | nRig | 3 |
Exact Molecular Weight | 204.188 | nRing | 5 |
Solubility: LogS | -1.427 | nHRing | 0 |
Solubility: LogP | 1.927 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 41.053 |
nHD | 0 | BPOL | 24.077 |
QED | 0.415 |
Synth | 4.61 |
Natural Product Likeliness | 1.34 |
NR-PPAR-gamma | 0.495 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.275 |
Pgp-sub | 0.002 |
HIA | 0.007 |
CACO-2 | -4.54 |
MDCK | 0.0000119 |
BBB | 0.898 |
PPB | 0.409074 |
VDSS | 2.172 |
FU | 0.709783 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.163 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.628 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.125 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.038 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.238 |
CL | 10.187 |
T12 | 0.842 |
hERG | 0.023 |
Ames | 0.064 |
ROA | 0.042 |
SkinSen | 0.98 |
Carcinogencity | 0.66 |
EI | 0.992 |
Respiratory | 0.794 |
NR-Aromatase | 0.021 |
Antiviral | Yes |
Prediction | 0.883431 |