Chemoinformaics analysis of SFA
Molecular Weight | 1090.41 | nRot | 15 |
Heavy Atom Molecular Weight | 998.682 | nRig | 52 |
Exact Molecular Weight | 1089.66 | nRing | 5 |
Solubility: LogS | -4.414 | nHRing | 4 |
Solubility: LogP | 3.386 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 169 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 78 | No. of Aromatic Carbocycles | 1 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 91 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 60 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 6 |
No. of Oxygen atom | 13 | No. of Arom Bond | 6 |
nHA | 14 | APOL | 176.804 |
nHD | 9 | BPOL | 102.822 |
QED | 0.079 |
Synth | 7.075 |
Natural Product Likeliness | 1.715 |
NR-PPAR-gamma | 0.694 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.994 |
Pgp-sub | 0.996 |
HIA | 0.992 |
CACO-2 | -5.463 |
MDCK | 0.0000215 |
BBB | 0.025 |
PPB | 0.9457 |
VDSS | 0.687 |
FU | 0.0273509 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.024 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.435 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.932 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.189 |
CYP3a4-inh | 0.844 |
CYP3a4-sub | 0.813 |
CL | 4.901 |
T12 | 0.29 |
hERG | 0.303 |
Ames | 0.053 |
ROA | 0.184 |
SkinSen | 0.121 |
Carcinogencity | 0.532 |
EI | 0.001 |
Respiratory | 0.772 |
NR-Aromatase | 0.136 |
Antiviral | Yes |
Prediction | 0.817727 |