Chemoinformaics analysis of Silphiperfolan-6beta-ol
Molecular Weight | 222.372 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 222.198 | nRing | 3 |
Solubility: LogS | -4.074 | nHRing | 0 |
Solubility: LogP | 3.677 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 43.1886 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.664 |
Synth | 5.228 |
Natural Product Likeliness | 3.043 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.548 |
MDCK | 0.000022 |
BBB | 0.52 |
PPB | 0.8018 |
VDSS | 0.985 |
FU | 0.2116 |
CYP1A2-inh | 0.072 |
CYP1A2-sub | 0.788 |
CYP2c19-inh | 0.115 |
CYP2c19-sub | 0.893 |
CYP2c9-inh | 0.146 |
CYP2c9-sub | 0.132 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.14 |
CYP3a4-inh | 0.924 |
CYP3a4-sub | 0.503 |
CL | 12.5 |
T12 | 0.18 |
hERG | 0.067 |
Ames | 0.005 |
ROA | 0.034 |
SkinSen | 0.854 |
Carcinogencity | 0.447 |
EI | 0.66 |
Respiratory | 0.849 |
NR-Aromatase | 0.85 |
Antiviral | Yes |
Prediction | 0.846039 |