Chemoinformaics analysis of (+)-delta-selinene
Molecular Weight | 204.357 | nRot | 1 |
Heavy Atom Molecular Weight | 180.165 | nRig | 11 |
Exact Molecular Weight | 204.188 | nRing | 2 |
Solubility: LogS | -4.808 | nHRing | 0 |
Solubility: LogP | 4.834 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
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 | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | 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 | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 41.053 |
nHD | 0 | BPOL | 24.077 |
QED | 0.571 |
Synth | 3.657 |
Natural Product Likeliness | 2.452 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.81 |
Pgp-sub | 0.002 |
HIA | 0.006 |
CACO-2 | -4.711 |
MDCK | 0.0000123 |
BBB | 0.098 |
PPB | 0.976193 |
VDSS | 3.107 |
FU | 0.0282596 |
CYP1A2-inh | 0.56 |
CYP1A2-sub | 0.863 |
CYP2c19-inh | 0.447 |
CYP2c19-sub | 0.948 |
CYP2c9-inh | 0.262 |
CYP2c9-sub | 0.41 |
CYP2d6-inh | 0.922 |
CYP2d6-sub | 0.437 |
CYP3a4-inh | 0.692 |
CYP3a4-sub | 0.744 |
CL | 1.136 |
T12 | 0.245 |
hERG | 0.013 |
Ames | 0.013 |
ROA | 0.062 |
SkinSen | 0.306 |
Carcinogencity | 0.35 |
EI | 0.483 |
Respiratory | 0.952 |
NR-Aromatase | 0.18 |
Antiviral | Yes |
Prediction | 0.896264 |