Chemoinformaics analysis of RETRORSINE
Molecular Weight | 351.399 | nRot | 1 |
Heavy Atom Molecular Weight | 326.199 | nRig | 22 |
Exact Molecular Weight | 351.168 | nRing | 3 |
Solubility: LogS | -1.644 | nHRing | 3 |
Solubility: LogP | 1.18 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 18 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 52.6418 |
nHD | 2 | BPOL | 31.9982 |
QED | 0.395 |
Synth | 5.214 |
Natural Product Likeliness | 2.984 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.002 |
HIA | 0.514 |
CACO-2 | -4.888 |
MDCK | 0.0000794 |
BBB | 0.813 |
PPB | 0.342698 |
VDSS | 0.98 |
FU | 0.671037 |
CYP1A2-inh | 0.041 |
CYP1A2-sub | 0.094 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.388 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.14 |
CYP2d6-inh | 0.226 |
CYP2d6-sub | 0.351 |
CYP3a4-inh | 0.12 |
CYP3a4-sub | 0.361 |
CL | 7.23 |
T12 | 0.576 |
hERG | 0.017 |
Ames | 0.02 |
ROA | 0.845 |
SkinSen | 0.087 |
Carcinogencity | 0.96 |
EI | 0.012 |
Respiratory | 0.883 |
NR-Aromatase | 0.033 |
Antiviral | Yes |
Prediction | 0.728919 |