Chemoinformaics analysis of Isopiscerythrone
Molecular Weight | 384.384 | nRot | 4 |
Heavy Atom Molecular Weight | 364.224 | nRig | 19 |
Exact Molecular Weight | 384.121 | nRing | 3 |
Solubility: LogS | -3.184 | nHRing | 1 |
Solubility: LogP | 4.388 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 54.0199 |
nHD | 4 | BPOL | 24.4041 |
QED | 0.505 |
Synth | 2.936 |
Natural Product Likeliness | 1.969 |
NR-PPAR-gamma | 0.968 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.053 |
Pgp-sub | 0.952 |
HIA | 0.047 |
CACO-2 | -4.937 |
MDCK | 0.00000817 |
BBB | 0.002 |
PPB | 0.928106 |
VDSS | 0.601 |
FU | 0.0748325 |
CYP1A2-inh | 0.74 |
CYP1A2-sub | 0.659 |
CYP2c19-inh | 0.591 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.821 |
CYP2c9-sub | 0.787 |
CYP2d6-inh | 0.746 |
CYP2d6-sub | 0.293 |
CYP3a4-inh | 0.21 |
CYP3a4-sub | 0.082 |
CL | 8.6 |
T12 | 0.792 |
hERG | 0.018 |
Ames | 0.091 |
ROA | 0.206 |
SkinSen | 0.924 |
Carcinogencity | 0.054 |
EI | 0.886 |
Respiratory | 0.13 |
NR-Aromatase | 0.775 |
Antiviral | Yes |
Prediction | 0.977648 |