Chemoinformaics analysis of Tomentolide B
Molecular Weight | 368.429 | nRot | 2 |
Heavy Atom Molecular Weight | 344.237 | nRig | 23 |
Exact Molecular Weight | 368.162 | nRing | 4 |
Solubility: LogS | -5.28 | nHRing | 3 |
Solubility: LogP | 5.208 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 56.753 |
nHD | 0 | BPOL | 31.021 |
QED | 0.729 |
Synth | 4.039 |
Natural Product Likeliness | 2.299 |
NR-PPAR-gamma | 0.496 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.019 |
CACO-2 | -4.683 |
MDCK | 0.0000161 |
BBB | 0.04 |
PPB | 0.972172 |
VDSS | 1.059 |
FU | 0.0259809 |
CYP1A2-inh | 0.683 |
CYP1A2-sub | 0.808 |
CYP2c19-inh | 0.862 |
CYP2c19-sub | 0.616 |
CYP2c9-inh | 0.907 |
CYP2c9-sub | 0.647 |
CYP2d6-inh | 0.787 |
CYP2d6-sub | 0.318 |
CYP3a4-inh | 0.745 |
CYP3a4-sub | 0.439 |
CL | 2.446 |
T12 | 0.094 |
hERG | 0.015 |
Ames | 0.113 |
ROA | 0.979 |
SkinSen | 0.274 |
Carcinogencity | 0.913 |
EI | 0.018 |
Respiratory | 0.557 |
NR-Aromatase | 0.913 |
Antiviral | Yes |
Prediction | 0.624035 |