Chemoinformaics analysis of Isointermedeol
Molecular Weight | 222.372 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 24 |
Exact Molecular Weight | 222.198 | nRing | 2 |
Solubility: LogS | -8.121 | nHRing | 0 |
Solubility: LogP | 6.167 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
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 | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
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 | 0.243 |
Synth | 1.486 |
Natural Product Likeliness | 0.042 |
NR-PPAR-gamma | 0.981 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.055 |
Pgp-sub | 0.755 |
HIA | 0.121 |
CACO-2 | -4.854 |
MDCK | 0.000016 |
BBB | 0.673 |
PPB | 0.951773 |
VDSS | 1.525 |
FU | 0.00475498 |
CYP1A2-inh | 0.993 |
CYP1A2-sub | 0.199 |
CYP2c19-inh | 0.761 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.487 |
CYP2c9-sub | 0.925 |
CYP2d6-inh | 0.578 |
CYP2d6-sub | 0.926 |
CYP3a4-inh | 0.354 |
CYP3a4-sub | 0.098 |
CL | 5.126 |
T12 | 0.094 |
hERG | 0.134 |
Ames | 0.837 |
ROA | 0.092 |
SkinSen | 0.972 |
Carcinogencity | 0.914 |
EI | 0.995 |
Respiratory | 0.896 |
NR-Aromatase | 0.104 |
Antiviral | Yes |
Prediction | 0.860048 |