Chemoinformaics analysis of 22-Norajmalan-17alpha,21alpha-diol
Molecular Weight | 312.413 | nRot | 1 |
Heavy Atom Molecular Weight | 288.221 | nRig | 24 |
Exact Molecular Weight | 312.184 | nRing | 7 |
Solubility: LogS | -3.691 | nHRing | 5 |
Solubility: LogP | 2.302 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 5 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 19 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 51.537 |
nHD | 3 | BPOL | 26.357 |
QED | 0.736 |
Synth | 6.558 |
Natural Product Likeliness | 2.287 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.998 |
HIA | 0.952 |
CACO-2 | -5.488 |
MDCK | 0.00000483 |
BBB | 0.23 |
PPB | 0.776877 |
VDSS | 1.491 |
FU | 0.235621 |
CYP1A2-inh | 0.108 |
CYP1A2-sub | 0.086 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.345 |
CYP2c9-inh | 0.128 |
CYP2c9-sub | 0.206 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.721 |
CYP3a4-inh | 0.343 |
CYP3a4-sub | 0.411 |
CL | 8.289 |
T12 | 0.354 |
hERG | 0.405 |
Ames | 0.089 |
ROA | 0.726 |
SkinSen | 0.546 |
Carcinogencity | 0.074 |
EI | 0.012 |
Respiratory | 0.953 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.560593 |