Chemoinformaics analysis of Methyl proto-Pb
Molecular Weight | 1209.38 | nRot | 17 |
Heavy Atom Molecular Weight | 1112.61 | nRig | 54 |
Exact Molecular Weight | 1208.62 | nRing | 10 |
Solubility: LogS | -3.154 | nHRing | 6 |
Solubility: LogP | 1.914 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 180 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 84 | No. of Aromatic Carbocycles | 0 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 96 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 58 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 26 | No. of Arom Bond | 0 |
nHA | 26 | APOL | 181.724 |
nHD | 14 | BPOL | 117.14 |
QED | 0.067 |
Synth | 7.298 |
Natural Product Likeliness | 1.955 |
NR-PPAR-gamma | 0.036 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.023 |
Pgp-sub | 0.999 |
HIA | 1 |
CACO-2 | -6.306 |
MDCK | 0.000728885 |
BBB | 0.048 |
PPB | 0.554393 |
VDSS | -0.34 |
FU | 0.147193 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.647 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.074 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.001 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.043 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.002 |
CL | -0.027 |
T12 | 0.789 |
hERG | 0.834 |
Ames | 0.075 |
ROA | 0.178 |
SkinSen | 0.946 |
Carcinogencity | 0.147 |
EI | 0.006 |
Respiratory | 0.987 |
NR-Aromatase | 0.536 |
Antiviral | Yes |
Prediction | 0.872689 |