Chemoinformaics analysis of Deoxymikanolide
Molecular Weight | 276.288 | nRot | 0 |
Heavy Atom Molecular Weight | 260.16 | nRig | 21 |
Exact Molecular Weight | 276.1 | nRing | 4 |
Solubility: LogS | -2.642 | nHRing | 3 |
Solubility: LogP | 1.726 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | 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 | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 39.7287 |
nHD | 0 | BPOL | 22.9953 |
QED | 0.446 |
Synth | 5.865 |
Natural Product Likeliness | 2.413 |
NR-PPAR-gamma | 0.984 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.015 |
CACO-2 | -5.044 |
MDCK | 0.0000151 |
BBB | 0.07 |
PPB | 0.948122 |
VDSS | 1.052 |
FU | 0.035559 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.622 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.726 |
CYP2c9-inh | 0.137 |
CYP2c9-sub | 0.301 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.476 |
CYP3a4-inh | 0.04 |
CYP3a4-sub | 0.309 |
CL | 16.215 |
T12 | 0.334 |
hERG | 0.003 |
Ames | 0.031 |
ROA | 0.959 |
SkinSen | 0.509 |
Carcinogencity | 0.8 |
EI | 0.047 |
Respiratory | 0.864 |
NR-Aromatase | 0.83 |
Antiviral | Yes |
Prediction | 0.828775 |