Chemoinformaics analysis of Tetrahydrorhombifoline
Molecular Weight | 248.37 | nRot | 3 |
Heavy Atom Molecular Weight | 224.178 | nRig | 17 |
Exact Molecular Weight | 248.189 | nRing | 3 |
Solubility: LogS | -1.16 | nHRing | 3 |
Solubility: LogP | 1.62 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 44.055 |
nHD | 0 | BPOL | 28.365 |
QED | 0.712 |
Synth | 4.359 |
Natural Product Likeliness | 0.615 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.24 |
Pgp-sub | 0.595 |
HIA | 0.014 |
CACO-2 | -5.208 |
MDCK | 0.00000768 |
BBB | 0.509 |
PPB | 0.266446 |
VDSS | 1.517 |
FU | 0.766638 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.126 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.717 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0.783 |
CYP2d6-sub | 0.66 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.53 |
CL | 7.019 |
T12 | 0.28 |
hERG | 0.342 |
Ames | 0.076 |
ROA | 0.092 |
SkinSen | 0.96 |
Carcinogencity | 0.533 |
EI | 0.467 |
Respiratory | 0.948 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.887277 |