Chemoinformaics analysis of Aspidinol
Molecular Weight | 224.256 | nRot | 4 |
Heavy Atom Molecular Weight | 208.128 | nRig | 7 |
Exact Molecular Weight | 224.105 | nRing | 1 |
Solubility: LogS | -3.445 | nHRing | 0 |
Solubility: LogP | 3.5 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 33.9167 |
nHD | 2 | BPOL | 18.6553 |
QED | 0.77 |
Synth | 2.337 |
Natural Product Likeliness | 1.311 |
NR-PPAR-gamma | 0.91 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.009 |
HIA | 0.01 |
CACO-2 | -4.667 |
MDCK | 0.0000158 |
BBB | 0.207 |
PPB | 0.957735 |
VDSS | 0.85 |
FU | 0.0326271 |
CYP1A2-inh | 0.942 |
CYP1A2-sub | 0.935 |
CYP2c19-inh | 0.33 |
CYP2c19-sub | 0.605 |
CYP2c9-inh | 0.406 |
CYP2c9-sub | 0.817 |
CYP2d6-inh | 0.609 |
CYP2d6-sub | 0.624 |
CYP3a4-inh | 0.232 |
CYP3a4-sub | 0.22 |
CL | 11.227 |
T12 | 0.622 |
hERG | 0.017 |
Ames | 0.279 |
ROA | 0.385 |
SkinSen | 0.781 |
Carcinogencity | 0.194 |
EI | 0.95 |
Respiratory | 0.676 |
NR-Aromatase | 0.203 |
Antiviral | No |
Prediction | 0.627383 |