Chemoinformaics analysis of Rhodosporin
Molecular Weight | 336.296 | nRot | 1 |
Heavy Atom Molecular Weight | 320.168 | nRig | 17 |
Exact Molecular Weight | 336.085 | nRing | 3 |
Solubility: LogS | -2.93 | nHRing | 0 |
Solubility: LogP | 0.879 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 43.8047 |
nHD | 5 | BPOL | 19.5233 |
QED | 0.414 |
Synth | 3.972 |
Natural Product Likeliness | 1.993 |
NR-PPAR-gamma | 0.462 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.986 |
HIA | 0.701 |
CACO-2 | -5.942 |
MDCK | 0.00000441 |
BBB | 0.011 |
PPB | 0.953066 |
VDSS | 0.67 |
FU | 0.0995568 |
CYP1A2-inh | 0.08 |
CYP1A2-sub | 0.588 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.074 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.44 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.183 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.113 |
CL | 6.62 |
T12 | 0.9 |
hERG | 0.022 |
Ames | 0.539 |
ROA | 0.043 |
SkinSen | 0.59 |
Carcinogencity | 0.04 |
EI | 0.278 |
Respiratory | 0.111 |
NR-Aromatase | 0.819 |
Antiviral | Yes |
Prediction | 0.696931 |