Chemoinformaics analysis of Sempervirine
Molecular Weight | 272.351 | nRot | 0 |
Heavy Atom Molecular Weight | 256.223 | nRig | 25 |
Exact Molecular Weight | 272.131 | nRing | 5 |
Solubility: LogS | -6.767 | nHRing | 3 |
Solubility: LogP | 5.66 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 17 |
No. of Oxygen atom | 0 | No. of Arom Bond | 19 |
nHA | 2 | APOL | 44.5987 |
nHD | 0 | BPOL | 18.9013 |
QED | 0.461 |
Synth | 2.547 |
Natural Product Likeliness | -0.632 |
NR-PPAR-gamma | 0.916 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.995 |
Pgp-sub | 0.005 |
HIA | 0.003 |
CACO-2 | -4.9 |
MDCK | 0.000018 |
BBB | 0.958 |
PPB | 0.96642 |
VDSS | 2.563 |
FU | 0.0136012 |
CYP1A2-inh | 0.989 |
CYP1A2-sub | 0.26 |
CYP2c19-inh | 0.662 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.558 |
CYP2c9-sub | 0.731 |
CYP2d6-inh | 0.594 |
CYP2d6-sub | 0.499 |
CYP3a4-inh | 0.531 |
CYP3a4-sub | 0.145 |
CL | 6.254 |
T12 | 0.106 |
hERG | 0.297 |
Ames | 0.853 |
ROA | 0.084 |
SkinSen | 0.366 |
Carcinogencity | 0.836 |
EI | 0.143 |
Respiratory | 0.163 |
NR-Aromatase | 0.93 |
Antiviral | No |
Prediction | 0.596742 |