Chemoinformaics analysis of Mogoltadone
Molecular Weight | 380.484 | nRot | 3 |
Heavy Atom Molecular Weight | 352.26 | nRig | 25 |
Exact Molecular Weight | 380.199 | nRing | 4 |
Solubility: LogS | -5.145 | nHRing | 1 |
Solubility: LogP | 4.415 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 61.9582 |
nHD | 0 | BPOL | 33.2978 |
QED | 0.546 |
Synth | 3.781 |
Natural Product Likeliness | 2.123 |
NR-PPAR-gamma | 0.103 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.994 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.83 |
MDCK | 0.0000179 |
BBB | 0.05 |
PPB | 0.923519 |
VDSS | 0.757 |
FU | 0.0438456 |
CYP1A2-inh | 0.448 |
CYP1A2-sub | 0.899 |
CYP2c19-inh | 0.579 |
CYP2c19-sub | 0.518 |
CYP2c9-inh | 0.483 |
CYP2c9-sub | 0.928 |
CYP2d6-inh | 0.6 |
CYP2d6-sub | 0.908 |
CYP3a4-inh | 0.496 |
CYP3a4-sub | 0.461 |
CL | 8.757 |
T12 | 0.299 |
hERG | 0.031 |
Ames | 0.026 |
ROA | 0.144 |
SkinSen | 0.129 |
Carcinogencity | 0.622 |
EI | 0.224 |
Respiratory | 0.871 |
NR-Aromatase | 0.46 |
Antiviral | Yes |
Prediction | 0.641339 |