Chemoinformaics analysis of Portulene
Molecular Weight | 336.472 | nRot | 5 |
Heavy Atom Molecular Weight | 304.216 | nRig | 16 |
Exact Molecular Weight | 336.23 | nRing | 3 |
Solubility: LogS | -3.043 | nHRing | 1 |
Solubility: LogP | 2.225 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 57.9454 |
nHD | 3 | BPOL | 33.8386 |
QED | 0.675 |
Synth | 5.845 |
Natural Product Likeliness | 3.292 |
NR-PPAR-gamma | 0.038 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.027 |
CACO-2 | -4.665 |
MDCK | 0.00000841 |
BBB | 0.515 |
PPB | 0.864135 |
VDSS | 1.347 |
FU | 0.0999176 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.252 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.087 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.221 |
CYP3a4-sub | 0.136 |
CL | 8.237 |
T12 | 0.684 |
hERG | 0.024 |
Ames | 0.014 |
ROA | 0.063 |
SkinSen | 0.145 |
Carcinogencity | 0.859 |
EI | 0.037 |
Respiratory | 0.902 |
NR-Aromatase | 0.812 |
Antiviral | Yes |
Prediction | 0.781562 |