Chemoinformaics analysis of Dryocrassol
Molecular Weight | 428.745 | nRot | 2 |
Heavy Atom Molecular Weight | 376.329 | nRig | 14 |
Exact Molecular Weight | 428.402 | nRing | 5 |
Solubility: LogS | -4.378 | nHRing | 0 |
Solubility: LogP | 4.218 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 85.5752 |
nHD | 1 | BPOL | 52.1668 |
QED | 0.662 |
Synth | 5.326 |
Natural Product Likeliness | 3.115 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.738 |
MDCK | 0.0000167 |
BBB | 0.368 |
PPB | 0.930231 |
VDSS | 1.367 |
FU | 0.123002 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.43 |
CYP2c19-inh | 0.067 |
CYP2c19-sub | 0.902 |
CYP2c9-inh | 0.163 |
CYP2c9-sub | 0.651 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.663 |
CYP3a4-inh | 0.394 |
CYP3a4-sub | 0.168 |
CL | 11.637 |
T12 | 0.152 |
hERG | 0.017 |
Ames | 0.017 |
ROA | 0.071 |
SkinSen | 0.088 |
Carcinogencity | 0.038 |
EI | 0.388 |
Respiratory | 0.934 |
NR-Aromatase | 0.189 |
Antiviral | No |
Prediction | 0.683019 |