Chemoinformaics analysis of (16S)-Sarpagan-17-ol
Molecular Weight | 294.398 | nRot | 1 |
Heavy Atom Molecular Weight | 272.222 | nRig | 23 |
Exact Molecular Weight | 294.173 | nRing | 6 |
Solubility: LogS | -3.136 | nHRing | 5 |
Solubility: LogP | 3.024 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 1 | No. of Arom Bond | 10 |
nHA | 2 | APOL | 49.4014 |
nHD | 2 | BPOL | 24.3506 |
QED | 0.794 |
Synth | 5.134 |
Natural Product Likeliness | 2.152 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0.25 |
HIA | 0.27 |
CACO-2 | -4.946 |
MDCK | 0.0000204 |
BBB | 0.946 |
PPB | 0.851515 |
VDSS | 1.765 |
FU | 0.119867 |
CYP1A2-inh | 0.515 |
CYP1A2-sub | 0.39 |
CYP2c19-inh | 0.248 |
CYP2c19-sub | 0.187 |
CYP2c9-inh | 0.118 |
CYP2c9-sub | 0.782 |
CYP2d6-inh | 0.425 |
CYP2d6-sub | 0.881 |
CYP3a4-inh | 0.652 |
CYP3a4-sub | 0.795 |
CL | 9.175 |
T12 | 0.344 |
hERG | 0.032 |
Ames | 0.067 |
ROA | 0.893 |
SkinSen | 0.163 |
Carcinogencity | 0.922 |
EI | 0.046 |
Respiratory | 0.985 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.682648 |