Chemoinformaics analysis of Picrajavanin I
Molecular Weight | 632.706 | nRot | 5 |
Heavy Atom Molecular Weight | 592.386 | nRig | 40 |
Exact Molecular Weight | 632.262 | nRing | 7 |
Solubility: LogS | -5.183 | nHRing | 2 |
Solubility: LogP | 4.3 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 94.8117 |
nHD | 0 | BPOL | 54.0163 |
QED | 0.328 |
Synth | 5.125 |
Natural Product Likeliness | 1.825 |
NR-PPAR-gamma | 0.033 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.995 |
MDCK | 0.0000632 |
BBB | 0.047 |
PPB | 1.00222 |
VDSS | 2.295 |
FU | 0.0111712 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.159 |
CYP2c19-inh | 0.319 |
CYP2c19-sub | 0.225 |
CYP2c9-inh | 0.305 |
CYP2c9-sub | 0.514 |
CYP2d6-inh | 0.198 |
CYP2d6-sub | 0.144 |
CYP3a4-inh | 0.902 |
CYP3a4-sub | 0.669 |
CL | 17.867 |
T12 | 0.069 |
hERG | 0.053 |
Ames | 0.005 |
ROA | 0.901 |
SkinSen | 0.017 |
Carcinogencity | 0.038 |
EI | 0.011 |
Respiratory | 0.11 |
NR-Aromatase | 0.594 |
Antiviral | Yes |
Prediction | 0.953282 |