Chemoinformaics analysis of Silphiperfolan-7beta-ol
Molecular Weight | 222.372 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 222.198 | nRing | 3 |
Solubility: LogS | -4.681 | nHRing | 0 |
Solubility: LogP | 3.61 | 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 | 5.205 |
Natural Product Likeliness | 3.036 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.508 |
MDCK | 0.000026 |
BBB | 0.331 |
PPB | 0.9614 |
VDSS | 1.546 |
FU | 0.036 |
CYP1A2-inh | 0.311 |
CYP1A2-sub | 0.685 |
CYP2c19-inh | 0.381 |
CYP2c19-sub | 0.91 |
CYP2c9-inh | 0.408 |
CYP2c9-sub | 0.494 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.549 |
CYP3a4-inh | 0.288 |
CYP3a4-sub | 0.382 |
CL | 8.037 |
T12 | 0.206 |
hERG | 0.077 |
Ames | 0.12 |
ROA | 0.039 |
SkinSen | 0.933 |
Carcinogencity | 0.149 |
EI | 0.878 |
Respiratory | 0.914 |
NR-Aromatase | 0.184 |
Antiviral | Yes |
Prediction | 0.850039 |