Chemoinformaics analysis of Maritimein
Molecular Weight | 448.38 | nRot | 4 |
Heavy Atom Molecular Weight | 428.22 | nRig | 24 |
Exact Molecular Weight | 448.101 | nRing | 4 |
Solubility: LogS | -2.88 | nHRing | 2 |
Solubility: LogP | -0.148 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 57.2279 |
nHD | 7 | BPOL | 26.1401 |
QED | 0.238 |
Synth | 4.019 |
Natural Product Likeliness | 1.591 |
NR-PPAR-gamma | 0.42 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.071 |
Pgp-sub | 0.429 |
HIA | 0.427 |
CACO-2 | -6.315 |
MDCK | 0.0000154 |
BBB | 0.057 |
PPB | 0.98414 |
VDSS | 0.485 |
FU | 0.0387148 |
CYP1A2-inh | 0.196 |
CYP1A2-sub | 0.024 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.056 |
CYP2c9-sub | 0.081 |
CYP2d6-inh | 0.049 |
CYP2d6-sub | 0.156 |
CYP3a4-inh | 0.06 |
CYP3a4-sub | 0.044 |
CL | 3.436 |
T12 | 0.889 |
hERG | 0.026 |
Ames | 0.793 |
ROA | 0.621 |
SkinSen | 0.92 |
Carcinogencity | 0.682 |
EI | 0.235 |
Respiratory | 0.025 |
NR-Aromatase | 0.678 |
Antiviral | Yes |
Prediction | 0.925714 |