Chemoinformaics analysis of Scandenolide
Molecular Weight | 334.324 | nRot | 1 |
Heavy Atom Molecular Weight | 316.18 | nRig | 22 |
Exact Molecular Weight | 334.105 | nRing | 4 |
Solubility: LogS | -2.629 | nHRing | 3 |
Solubility: LogP | 1.186 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 46.0063 |
nHD | 0 | BPOL | 27.6057 |
QED | 0.477 |
Synth | 6.026 |
Natural Product Likeliness | 2.571 |
NR-PPAR-gamma | 0.98 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.001 |
HIA | 0.056 |
CACO-2 | -5.199 |
MDCK | 0.0000285 |
BBB | 0.3 |
PPB | 0.88964 |
VDSS | 0.658 |
FU | 0.126772 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.135 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.79 |
CYP2c9-inh | 0.12 |
CYP2c9-sub | 0.267 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.203 |
CYP3a4-inh | 0.08 |
CYP3a4-sub | 0.412 |
CL | 11.94 |
T12 | 0.338 |
hERG | 0.002 |
Ames | 0.107 |
ROA | 0.961 |
SkinSen | 0.269 |
Carcinogencity | 0.559 |
EI | 0.031 |
Respiratory | 0.852 |
NR-Aromatase | 0.73 |
Antiviral | Yes |
Prediction | 0.761003 |