Chemoinformaics analysis of REPANDUSINIC ACID B
Molecular Weight | 1138.77 | nRot | 10 |
Heavy Atom Molecular Weight | 1104.49 | nRig | 57 |
Exact Molecular Weight | 1138.1 | nRing | 8 |
Solubility: LogS | -2.703 | nHRing | 3 |
Solubility: LogP | 1.229 | No. of Aliphatic Rings | 3 |
Acid Count | 3 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 115 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 81 | No. of Aromatic Carbocycles | 5 |
nHetero | 33 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 48 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 30 |
No. of Oxygen atom | 33 | No. of Arom Bond | 30 |
nHA | 30 | APOL | 129.297 |
nHD | 18 | BPOL | 53.205 |
QED | 0.049 |
Synth | 7.233 |
Natural Product Likeliness | 1.269 |
NR-PPAR-gamma | 0.012 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 1 |
CACO-2 | -7.219 |
MDCK | 0.00000246 |
BBB | 0 |
PPB | 0.852492 |
VDSS | 0.318 |
FU | 0.885397 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.001 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.007 |
CYP2c9-inh | 0.135 |
CYP2c9-sub | 0.004 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.018 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | 3.509 |
T12 | 0.99 |
hERG | 0 |
Ames | 0.025 |
ROA | 0 |
SkinSen | 0.761 |
Carcinogencity | 0.006 |
EI | 0.882 |
Respiratory | 0 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.711542 |