Chemoinformaics analysis of Stagninol
Molecular Weight | 432.557 | nRot | 4 |
Heavy Atom Molecular Weight | 396.269 | nRig | 19 |
Exact Molecular Weight | 432.251 | nRing | 3 |
Solubility: LogS | -4.45 | nHRing | 1 |
Solubility: LogP | 4.12 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 70.5666 |
nHD | 1 | BPOL | 43.0595 |
QED | 0.409 |
Synth | 4.972 |
Natural Product Likeliness | 3.079 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.108 |
HIA | 0.007 |
CACO-2 | -4.647 |
MDCK | 0.0000167 |
BBB | 0.016 |
PPB | 0.875392 |
VDSS | 2.577 |
FU | 0.0760482 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.513 |
CYP2c19-inh | 0.533 |
CYP2c19-sub | 0.707 |
CYP2c9-inh | 0.853 |
CYP2c9-sub | 0.098 |
CYP2d6-inh | 0.68 |
CYP2d6-sub | 0.106 |
CYP3a4-inh | 0.886 |
CYP3a4-sub | 0.402 |
CL | 7.323 |
T12 | 0.473 |
hERG | 0.005 |
Ames | 0.079 |
ROA | 0.022 |
SkinSen | 0.418 |
Carcinogencity | 0.025 |
EI | 0.158 |
Respiratory | 0.827 |
NR-Aromatase | 0.546 |
Antiviral | Yes |
Prediction | 0.861198 |