Chemoinformaics analysis of Sandaracopimarinol
Molecular Weight | 288.475 | nRot | 2 |
Heavy Atom Molecular Weight | 256.219 | nRig | 17 |
Exact Molecular Weight | 288.245 | nRing | 3 |
Solubility: LogS | -5.182 | nHRing | 0 |
Solubility: LogP | 4.477 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 55.5394 |
nHD | 1 | BPOL | 32.1026 |
QED | 0.7 |
Synth | 4.503 |
Natural Product Likeliness | 3.512 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.415 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.841 |
MDCK | 0.0000205 |
BBB | 0.055 |
PPB | 0.983963 |
VDSS | 1.033 |
FU | 0.0242934 |
CYP1A2-inh | 0.195 |
CYP1A2-sub | 0.343 |
CYP2c19-inh | 0.174 |
CYP2c19-sub | 0.836 |
CYP2c9-inh | 0.293 |
CYP2c9-sub | 0.184 |
CYP2d6-inh | 0.381 |
CYP2d6-sub | 0.387 |
CYP3a4-inh | 0.928 |
CYP3a4-sub | 0.496 |
CL | 3.019 |
T12 | 0.512 |
hERG | 0.008 |
Ames | 0.002 |
ROA | 0.017 |
SkinSen | 0.563 |
Carcinogencity | 0.037 |
EI | 0.972 |
Respiratory | 0.209 |
NR-Aromatase | 0.092 |
Antiviral | No |
Prediction | 0.731101 |