Chemoinformaics analysis of 18-Hydroxyepialloyohimbine
Molecular Weight | 370.449 | nRot | 1 |
Heavy Atom Molecular Weight | 344.241 | nRig | 26 |
Exact Molecular Weight | 370.189 | nRing | 5 |
Solubility: LogS | -2.348 | nHRing | 3 |
Solubility: LogP | 2.08 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 4 | No. of Arom Bond | 10 |
nHA | 5 | APOL | 57.8146 |
nHD | 3 | BPOL | 30.9674 |
QED | 0.664 |
Synth | 4.108 |
Natural Product Likeliness | 1.22 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.023 |
Pgp-sub | 0.995 |
HIA | 0.018 |
CACO-2 | -5.593 |
MDCK | 0.0000113 |
BBB | 0.472 |
PPB | 0.612111 |
VDSS | 1.635 |
FU | 0.453045 |
CYP1A2-inh | 0.194 |
CYP1A2-sub | 0.844 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.833 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.467 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.868 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.642 |
CL | 8.126 |
T12 | 0.747 |
hERG | 0.655 |
Ames | 0.034 |
ROA | 0.527 |
SkinSen | 0.167 |
Carcinogencity | 0.236 |
EI | 0.021 |
Respiratory | 0.967 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.590926 |