Chemoinformaics analysis of SAROASPIDIN B
Molecular Weight | 460.523 | nRot | 7 |
Heavy Atom Molecular Weight | 428.267 | nRig | 17 |
Exact Molecular Weight | 460.21 | nRing | 2 |
Solubility: LogS | -1.551 | nHRing | 0 |
Solubility: LogP | 3.433 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | 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 | 69.5034 |
nHD | 5 | BPOL | 34.7066 |
QED | 0.416 |
Synth | 4.391 |
Natural Product Likeliness | 2.037 |
NR-PPAR-gamma | 0.342 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.489 |
Pgp-sub | 0.889 |
HIA | 0.058 |
CACO-2 | -4.77 |
MDCK | 0.0000155 |
BBB | 0.027 |
PPB | 0.966515 |
VDSS | 0.641 |
FU | 0.0157556 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.869 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.79 |
CYP2c9-inh | 0.221 |
CYP2c9-sub | 0.93 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.718 |
CYP3a4-sub | 0.767 |
CL | 11.028 |
T12 | 0.183 |
hERG | 0.028 |
Ames | 0.014 |
ROA | 0.898 |
SkinSen | 0.263 |
Carcinogencity | 0.161 |
EI | 0.664 |
Respiratory | 0.386 |
NR-Aromatase | 0.194 |
Antiviral | Yes |
Prediction | 0.758591 |