Chemoinformaics analysis of Picrasidine N
Molecular Weight | 490.519 | nRot | 5 |
Heavy Atom Molecular Weight | 468.343 | nRig | 36 |
Exact Molecular Weight | 490.164 | nRing | 7 |
Solubility: LogS | -6.493 | nHRing | 5 |
Solubility: LogP | 3.936 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 3 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 29 |
No. of Oxygen atom | 4 | No. of Arom Bond | 33 |
nHA | 8 | APOL | 70.7074 |
nHD | 0 | BPOL | 32.4086 |
QED | 0.341 |
Synth | 3.305 |
Natural Product Likeliness | 0.178 |
NR-PPAR-gamma | 0.876 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.899 |
Pgp-sub | 0.021 |
HIA | 0.005 |
CACO-2 | -4.945 |
MDCK | 0.0000204 |
BBB | 0.753 |
PPB | 0.925442 |
VDSS | 0.683 |
FU | 0.00820658 |
CYP1A2-inh | 0.79 |
CYP1A2-sub | 0.935 |
CYP2c19-inh | 0.928 |
CYP2c19-sub | 0.491 |
CYP2c9-inh | 0.962 |
CYP2c9-sub | 0.91 |
CYP2d6-inh | 0.662 |
CYP2d6-sub | 0.902 |
CYP3a4-inh | 0.895 |
CYP3a4-sub | 0.79 |
CL | 5.812 |
T12 | 0.461 |
hERG | 0.193 |
Ames | 0.95 |
ROA | 0.029 |
SkinSen | 0.023 |
Carcinogencity | 0.98 |
EI | 0.174 |
Respiratory | 0.303 |
NR-Aromatase | 0.942 |
Antiviral | Yes |
Prediction | 0.691546 |