Chemoinformaics analysis of Mintsulfide
Molecular Weight | 236.424 | nRot | 1 |
Heavy Atom Molecular Weight | 212.232 | nRig | 36 |
Exact Molecular Weight | 236.16 | nRing | 3 |
Solubility: LogS | -4.618 | nHRing | 2 |
Solubility: LogP | 6.237 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 43.953 |
nHD | 0 | BPOL | 26.537 |
QED | 0.203 |
Synth | 2.98 |
Natural Product Likeliness | 1.093 |
NR-PPAR-gamma | 0.982 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.273 |
Pgp-sub | 0.173 |
HIA | 0.301 |
CACO-2 | -5.078 |
MDCK | 0.000014 |
BBB | 0.001 |
PPB | 0.927835 |
VDSS | 0.5 |
FU | 0.0752589 |
CYP1A2-inh | 0.759 |
CYP1A2-sub | 0.692 |
CYP2c19-inh | 0.797 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.621 |
CYP2c9-sub | 0.945 |
CYP2d6-inh | 0.06 |
CYP2d6-sub | 0.91 |
CYP3a4-inh | 0.218 |
CYP3a4-sub | 0.11 |
CL | 4.14 |
T12 | 0.197 |
hERG | 0.045 |
Ames | 0.28 |
ROA | 0.054 |
SkinSen | 0.64 |
Carcinogencity | 0.036 |
EI | 0.816 |
Respiratory | 0.081 |
NR-Aromatase | 0.962 |
Antiviral | Yes |
Prediction | 0.909312 |