Chemoinformaics analysis of maritimetin
Molecular Weight | 286.239 | nRot | 1 |
Heavy Atom Molecular Weight | 276.159 | nRig | 18 |
Exact Molecular Weight | 286.048 | nRing | 3 |
Solubility: LogS | -3.354 | nHRing | 1 |
Solubility: LogP | 1.908 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 36.5299 |
nHD | 4 | BPOL | 12.6361 |
QED | 0.472 |
Synth | 2.536 |
Natural Product Likeliness | 0.713 |
NR-PPAR-gamma | 0.929 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.001 |
HIA | 0.015 |
CACO-2 | -5.174 |
MDCK | 0.0000182 |
BBB | 0.029 |
PPB | 0.992944 |
VDSS | 0.462 |
FU | 0.0175046 |
CYP1A2-inh | 0.862 |
CYP1A2-sub | 0.073 |
CYP2c19-inh | 0.076 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.601 |
CYP2c9-sub | 0.217 |
CYP2d6-inh | 0.112 |
CYP2d6-sub | 0.186 |
CYP3a4-inh | 0.264 |
CYP3a4-sub | 0.168 |
CL | 9.48 |
T12 | 0.924 |
hERG | 0.012 |
Ames | 0.83 |
ROA | 0.878 |
SkinSen | 0.941 |
Carcinogencity | 0.714 |
EI | 0.936 |
Respiratory | 0.126 |
NR-Aromatase | 0.832 |
Antiviral | Yes |
Prediction | 0.800206 |