Chemoinformaics analysis of PTEROSIN B
Molecular Weight | 218.296 | nRot | 2 |
Heavy Atom Molecular Weight | 200.152 | nRig | 11 |
Exact Molecular Weight | 218.131 | nRing | 2 |
Solubility: LogS | -4.047 | nHRing | 0 |
Solubility: LogP | 2.75 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 36.9863 |
nHD | 1 | BPOL | 18.9257 |
QED | 0.826 |
Synth | 3.154 |
Natural Product Likeliness | 1.912 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.022 |
Pgp-sub | 0.006 |
HIA | 0.003 |
CACO-2 | -4.5 |
MDCK | 0.0000182 |
BBB | 0.937 |
PPB | 0.902044 |
VDSS | 0.959 |
FU | 0.105867 |
CYP1A2-inh | 0.844 |
CYP1A2-sub | 0.885 |
CYP2c19-inh | 0.116 |
CYP2c19-sub | 0.709 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.665 |
CYP2d6-inh | 0.135 |
CYP2d6-sub | 0.863 |
CYP3a4-inh | 0.232 |
CYP3a4-sub | 0.537 |
CL | 8.684 |
T12 | 0.315 |
hERG | 0.015 |
Ames | 0.217 |
ROA | 0.105 |
SkinSen | 0.224 |
Carcinogencity | 0.509 |
EI | 0.504 |
Respiratory | 0.546 |
NR-Aromatase | 0.284 |
Antiviral | Yes |
Prediction | 0.684196 |