Chemoinformaics analysis of Dulcinol
Molecular Weight | 424.581 | nRot | 3 |
Heavy Atom Molecular Weight | 388.293 | nRig | 27 |
Exact Molecular Weight | 424.261 | nRing | 5 |
Solubility: LogS | -4.818 | nHRing | 0 |
Solubility: LogP | 4.123 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 72.3026 |
nHD | 1 | BPOL | 39.5875 |
QED | 0.679 |
Synth | 5.596 |
Natural Product Likeliness | 2.517 |
NR-PPAR-gamma | 0.646 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.769 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.992 |
MDCK | 0.0000234 |
BBB | 0.344 |
PPB | 0.993536 |
VDSS | 0.955 |
FU | 0.0253143 |
CYP1A2-inh | 0.054 |
CYP1A2-sub | 0.276 |
CYP2c19-inh | 0.333 |
CYP2c19-sub | 0.868 |
CYP2c9-inh | 0.425 |
CYP2c9-sub | 0.378 |
CYP2d6-inh | 0.207 |
CYP2d6-sub | 0.135 |
CYP3a4-inh | 0.907 |
CYP3a4-sub | 0.42 |
CL | 7.531 |
T12 | 0.739 |
hERG | 0.697 |
Ames | 0.009 |
ROA | 0.014 |
SkinSen | 0.829 |
Carcinogencity | 0.109 |
EI | 0.414 |
Respiratory | 0.426 |
NR-Aromatase | 0.36 |
Antiviral | Yes |
Prediction | 0.874679 |