Chemoinformaics analysis of 1-Hydroxyrutaecarpine
Molecular Weight | 303.321 | nRot | 0 |
Heavy Atom Molecular Weight | 290.217 | nRig | 26 |
Exact Molecular Weight | 303.101 | nRing | 5 |
Solubility: LogS | -5.328 | nHRing | 3 |
Solubility: LogP | 3.637 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 19 |
No. of Oxygen atom | 2 | No. of Arom Bond | 21 |
nHA | 4 | APOL | 43.6323 |
nHD | 2 | BPOL | 17.3297 |
QED | 0.525 |
Synth | 2.489 |
Natural Product Likeliness | 0.26 |
NR-PPAR-gamma | 0.951 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.194 |
Pgp-sub | 0.09 |
HIA | 0.008 |
CACO-2 | -5.204 |
MDCK | 0.0000138 |
BBB | 0.465 |
PPB | 0.962403 |
VDSS | 0.458 |
FU | 0.0176456 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.456 |
CYP2c19-inh | 0.782 |
CYP2c19-sub | 0.071 |
CYP2c9-inh | 0.786 |
CYP2c9-sub | 0.905 |
CYP2d6-inh | 0.805 |
CYP2d6-sub | 0.893 |
CYP3a4-inh | 0.619 |
CYP3a4-sub | 0.285 |
CL | 5.22 |
T12 | 0.42 |
hERG | 0.023 |
Ames | 0.795 |
ROA | 0.162 |
SkinSen | 0.523 |
Carcinogencity | 0.851 |
EI | 0.701 |
Respiratory | 0.923 |
NR-Aromatase | 0.78 |
Antiviral | Yes |
Prediction | 0.709768 |