Chemoinformaics analysis of trans-Dihydronarciclasine
Molecular Weight | 309.274 | nRot | 0 |
Heavy Atom Molecular Weight | 294.154 | nRig | 21 |
Exact Molecular Weight | 309.085 | nRing | 4 |
Solubility: LogS | -1.109 | nHRing | 2 |
Solubility: LogP | -0.231 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 40.0959 |
nHD | 5 | BPOL | 19.9581 |
QED | 0.407 |
Synth | 4.309 |
Natural Product Likeliness | 2.257 |
NR-PPAR-gamma | 0.137 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.899 |
HIA | 0.016 |
CACO-2 | -5.762 |
MDCK | 0.00000376 |
BBB | 0.295 |
PPB | 0.76144 |
VDSS | 1.353 |
FU | 0.322427 |
CYP1A2-inh | 0.152 |
CYP1A2-sub | 0.094 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.285 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.607 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.175 |
CYP3a4-sub | 0.088 |
CL | 5.478 |
T12 | 0.658 |
hERG | 0.034 |
Ames | 0.161 |
ROA | 0.021 |
SkinSen | 0.149 |
Carcinogencity | 0.516 |
EI | 0.012 |
Respiratory | 0.333 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.727374 |