Chemoinformaics analysis of (+)-nootkatone
Molecular Weight | 218.34 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 218.167 | nRing | 2 |
Solubility: LogS | -3.763 | nHRing | 0 |
Solubility: LogP | 3.718 | 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 | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.61 |
Synth | 4.178 |
Natural Product Likeliness | 2.932 |
NR-PPAR-gamma | 0.768 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.45 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.539 |
MDCK | 0.0000253 |
BBB | 0.968 |
PPB | 0.603919 |
VDSS | 1.362 |
FU | 0.294461 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.518 |
CYP2c19-inh | 0.135 |
CYP2c19-sub | 0.901 |
CYP2c9-inh | 0.074 |
CYP2c9-sub | 0.524 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.821 |
CYP3a4-inh | 0.28 |
CYP3a4-sub | 0.355 |
CL | 14.032 |
T12 | 0.398 |
hERG | 0.007 |
Ames | 0.02 |
ROA | 0.021 |
SkinSen | 0.183 |
Carcinogencity | 0.927 |
EI | 0.922 |
Respiratory | 0.946 |
NR-Aromatase | 0.063 |
Antiviral | Yes |
Prediction | 0.880764 |