Chemoinformaics analysis of Sequirin C
Molecular Weight | 302.326 | nRot | 5 |
Heavy Atom Molecular Weight | 284.182 | nRig | 13 |
Exact Molecular Weight | 302.115 | nRing | 2 |
Solubility: LogS | -2.17 | nHRing | 0 |
Solubility: LogP | 1.685 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 44.4023 |
nHD | 5 | BPOL | 18.0577 |
QED | 0.543 |
Synth | 3.33 |
Natural Product Likeliness | 1.624 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.147 |
HIA | 0.073 |
CACO-2 | -4.916 |
MDCK | 0.00000846 |
BBB | 0.042 |
PPB | 0.96184 |
VDSS | 0.626 |
FU | 0.0404231 |
CYP1A2-inh | 0.139 |
CYP1A2-sub | 0.062 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.111 |
CYP2c9-sub | 0.821 |
CYP2d6-inh | 0.122 |
CYP2d6-sub | 0.437 |
CYP3a4-inh | 0.637 |
CYP3a4-sub | 0.321 |
CL | 18.081 |
T12 | 0.875 |
hERG | 0.065 |
Ames | 0.248 |
ROA | 0.709 |
SkinSen | 0.956 |
Carcinogencity | 0.551 |
EI | 0.31 |
Respiratory | 0.461 |
NR-Aromatase | 0.407 |
Antiviral | Yes |
Prediction | 0.663476 |