Chemoinformaics analysis of Psychotrine
Molecular Weight | 464.606 | nRot | 6 |
Heavy Atom Molecular Weight | 428.318 | nRig | 27 |
Exact Molecular Weight | 464.268 | nRing | 5 |
Solubility: LogS | -3.775 | nHRing | 3 |
Solubility: LogP | 4.255 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 76.1725 |
nHD | 1 | BPOL | 44.1735 |
QED | 0.665 |
Synth | 3.889 |
Natural Product Likeliness | 1.104 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.993 |
Pgp-sub | 0.976 |
HIA | 0.004 |
CACO-2 | -5.275 |
MDCK | 0.0000166 |
BBB | 0.918 |
PPB | 0.930471 |
VDSS | 1.726 |
FU | 0.0455225 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.949 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.946 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.321 |
CYP2d6-inh | 0.735 |
CYP2d6-sub | 0.941 |
CYP3a4-inh | 0.08 |
CYP3a4-sub | 0.926 |
CL | 11.448 |
T12 | 0.491 |
hERG | 0.95 |
Ames | 0.048 |
ROA | 0.207 |
SkinSen | 0.543 |
Carcinogencity | 0.033 |
EI | 0.009 |
Respiratory | 0.882 |
NR-Aromatase | 0.074 |
Antiviral | Yes |
Prediction | 0.917578 |