Chemoinformaics analysis of DIHYDROMICROMELIN B
Molecular Weight | 290.271 | nRot | 2 |
Heavy Atom Molecular Weight | 276.159 | nRig | 19 |
Exact Molecular Weight | 290.079 | nRing | 4 |
Solubility: LogS | -3.298 | nHRing | 3 |
Solubility: LogP | 1.294 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 6 | No. of Arom Bond | 11 |
nHA | 6 | APOL | 39.1971 |
nHD | 1 | BPOL | 21.8569 |
QED | 0.664 |
Synth | 4.048 |
Natural Product Likeliness | 1.717 |
NR-PPAR-gamma | 0.05 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.831 |
HIA | 0.009 |
CACO-2 | -4.957 |
MDCK | 0.0000159 |
BBB | 0.45 |
PPB | 0.6222 |
VDSS | 0.964 |
FU | 0.321691 |
CYP1A2-inh | 0.115 |
CYP1A2-sub | 0.965 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.775 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.144 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.685 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.418 |
CL | 12.035 |
T12 | 0.419 |
hERG | 0.051 |
Ames | 0.556 |
ROA | 0.468 |
SkinSen | 0.191 |
Carcinogencity | 0.882 |
EI | 0.019 |
Respiratory | 0.745 |
NR-Aromatase | 0.637 |
Antiviral | Yes |
Prediction | 0.78113 |