Chemoinformaics analysis of SAROASPIDIN C
Molecular Weight | 474.55 | nRot | 8 |
Heavy Atom Molecular Weight | 440.278 | nRig | 17 |
Exact Molecular Weight | 474.225 | nRing | 2 |
Solubility: LogS | -1.485 | nHRing | 0 |
Solubility: LogP | 3.703 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | 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 | 72.507 |
nHD | 5 | BPOL | 36.713 |
QED | 0.383 |
Synth | 4.553 |
Natural Product Likeliness | 1.965 |
NR-PPAR-gamma | 0.324 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.495 |
Pgp-sub | 0.855 |
HIA | 0.048 |
CACO-2 | -4.741 |
MDCK | 0.0000174 |
BBB | 0.025 |
PPB | 0.971314 |
VDSS | 0.614 |
FU | 0.0144673 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.855 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.792 |
CYP2c9-inh | 0.292 |
CYP2c9-sub | 0.945 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.132 |
CYP3a4-inh | 0.776 |
CYP3a4-sub | 0.809 |
CL | 12.547 |
T12 | 0.158 |
hERG | 0.032 |
Ames | 0.011 |
ROA | 0.982 |
SkinSen | 0.354 |
Carcinogencity | 0.152 |
EI | 0.622 |
Respiratory | 0.621 |
NR-Aromatase | 0.141 |
Antiviral | Yes |
Prediction | 0.826784 |