Chemoinformaics analysis of Isomammein
Molecular Weight | 372.461 | nRot | 7 |
Heavy Atom Molecular Weight | 344.237 | nRig | 14 |
Exact Molecular Weight | 372.194 | nRing | 2 |
Solubility: LogS | -4.218 | nHRing | 1 |
Solubility: LogP | 6.269 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
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 | 28 | 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 | 59.4202 |
nHD | 2 | BPOL | 31.5618 |
QED | 0.41 |
Synth | 2.959 |
Natural Product Likeliness | 1.735 |
NR-PPAR-gamma | 0.865 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.167 |
Pgp-sub | 0.012 |
HIA | 0.062 |
CACO-2 | -4.699 |
MDCK | 0.0000168 |
BBB | 0.017 |
PPB | 0.954517 |
VDSS | 1.063 |
FU | 0.0462295 |
CYP1A2-inh | 0.43 |
CYP1A2-sub | 0.476 |
CYP2c19-inh | 0.852 |
CYP2c19-sub | 0.111 |
CYP2c9-inh | 0.86 |
CYP2c9-sub | 0.946 |
CYP2d6-inh | 0.372 |
CYP2d6-sub | 0.229 |
CYP3a4-inh | 0.166 |
CYP3a4-sub | 0.073 |
CL | 9.97 |
T12 | 0.226 |
hERG | 0.006 |
Ames | 0.06 |
ROA | 0.314 |
SkinSen | 0.53 |
Carcinogencity | 0.378 |
EI | 0.059 |
Respiratory | 0.371 |
NR-Aromatase | 0.715 |
Antiviral | No |
Prediction | 0.63859 |