Chemoinformaics analysis of Didrovaltratum
Molecular Weight | 424.49 | nRot | 8 |
Heavy Atom Molecular Weight | 392.234 | nRig | 16 |
Exact Molecular Weight | 424.21 | nRing | 3 |
Solubility: LogS | -4.12 | nHRing | 2 |
Solubility: LogP | 3.141 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 64.4934 |
nHD | 0 | BPOL | 43.3866 |
QED | 0.333 |
Synth | 4.941 |
Natural Product Likeliness | 2.201 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.98 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.61 |
MDCK | 0.0000628 |
BBB | 0.981 |
PPB | 0.597652 |
VDSS | 0.772 |
FU | 0.39171 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.036 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.408 |
CYP2c9-inh | 0.257 |
CYP2c9-sub | 0.082 |
CYP2d6-inh | 0.068 |
CYP2d6-sub | 0.063 |
CYP3a4-inh | 0.508 |
CYP3a4-sub | 0.334 |
CL | 9.064 |
T12 | 0.593 |
hERG | 0.012 |
Ames | 0.986 |
ROA | 0.786 |
SkinSen | 0.121 |
Carcinogencity | 0.962 |
EI | 0.013 |
Respiratory | 0.39 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.772395 |