Chemoinformaics analysis of 3-Deoxyvasicine
Molecular Weight | 172.231 | nRot | 0 |
Heavy Atom Molecular Weight | 160.135 | nRig | 15 |
Exact Molecular Weight | 172.1 | nRing | 3 |
Solubility: LogS | -1.589 | nHRing | 2 |
Solubility: LogP | 1.501 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 11 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 28.5715 |
nHD | 0 | BPOL | 14.8885 |
QED | 0.586 |
Synth | 2.443 |
Natural Product Likeliness | -0.093 |
NR-PPAR-gamma | 0.066 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.018 |
HIA | 0.004 |
CACO-2 | -4.583 |
MDCK | 0.0000293 |
BBB | 0.979 |
PPB | 0.827986 |
VDSS | 1.671 |
FU | 0.246369 |
CYP1A2-inh | 0.637 |
CYP1A2-sub | 0.925 |
CYP2c19-inh | 0.154 |
CYP2c19-sub | 0.403 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.25 |
CYP2d6-inh | 0.628 |
CYP2d6-sub | 0.91 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.33 |
CL | 6.957 |
T12 | 0.663 |
hERG | 0.042 |
Ames | 0.074 |
ROA | 0.57 |
SkinSen | 0.808 |
Carcinogencity | 0.924 |
EI | 0.575 |
Respiratory | 0.943 |
NR-Aromatase | 0.064 |
Antiviral | No |
Prediction | 0.690762 |