Chemoinformaics analysis of Scutegalin B
Molecular Weight | 508.608 | nRot | 6 |
Heavy Atom Molecular Weight | 468.288 | nRig | 25 |
Exact Molecular Weight | 508.267 | nRing | 6 |
Solubility: LogS | -4.099 | nHRing | 4 |
Solubility: LogP | 2.162 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 27 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 78.9797 |
nHD | 2 | BPOL | 50.5443 |
QED | 0.316 |
Synth | 6.949 |
Natural Product Likeliness | 3.509 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.941 |
Pgp-sub | 0.992 |
HIA | 0.004 |
CACO-2 | -5.098 |
MDCK | 0.000059 |
BBB | 0.025 |
PPB | 0.775837 |
VDSS | 1.292 |
FU | 0.101117 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.575 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.706 |
CYP2c9-inh | 0.146 |
CYP2c9-sub | 0.033 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.061 |
CYP3a4-inh | 0.681 |
CYP3a4-sub | 0.385 |
CL | 2.528 |
T12 | 0.751 |
hERG | 0.151 |
Ames | 0.573 |
ROA | 0.027 |
SkinSen | 0.933 |
Carcinogencity | 0.08 |
EI | 0.144 |
Respiratory | 0.18 |
NR-Aromatase | 0.509 |
Antiviral | Yes |
Prediction | 0.788775 |