Chemoinformaics analysis of rubiarbonol A
Molecular Weight | 474.726 | nRot | 2 |
Heavy Atom Molecular Weight | 424.326 | nRig | 25 |
Exact Molecular Weight | 474.371 | nRing | 5 |
Solubility: LogS | -3.996 | nHRing | 0 |
Solubility: LogP | 4.397 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 86.6477 |
nHD | 4 | BPOL | 50.1604 |
QED | 0.428 |
Synth | 5.311 |
Natural Product Likeliness | 3.438 |
NR-PPAR-gamma | 0.046 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.051 |
Pgp-sub | 0.005 |
HIA | 0.069 |
CACO-2 | -4.825 |
MDCK | 0.0000176 |
BBB | 0.86 |
PPB | 0.925847 |
VDSS | 1.156 |
FU | 0.0412497 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.199 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.927 |
CYP2c9-inh | 0.066 |
CYP2c9-sub | 0.204 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.169 |
CYP3a4-inh | 0.263 |
CYP3a4-sub | 0.422 |
CL | 16.273 |
T12 | 0.023 |
hERG | 0.008 |
Ames | 0.025 |
ROA | 0.714 |
SkinSen | 0.041 |
Carcinogencity | 0.034 |
EI | 0.018 |
Respiratory | 0.936 |
NR-Aromatase | 0.843 |
Antiviral | No |
Prediction | 0.591712 |