Chemoinformaics analysis of Yohimbic Acid
Molecular Weight | 340.423 | nRot | 1 |
Heavy Atom Molecular Weight | 316.231 | nRig | 26 |
Exact Molecular Weight | 340.179 | nRing | 5 |
Solubility: LogS | -3.161 | nHRing | 3 |
Solubility: LogP | 1.566 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 54.009 |
nHD | 3 | BPOL | 27.225 |
QED | 0.746 |
Synth | 3.863 |
Natural Product Likeliness | 1.149 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.962 |
HIA | 0.37 |
CACO-2 | -5.655 |
MDCK | 0.00000729 |
BBB | 0.692 |
PPB | 0.658311 |
VDSS | 1.532 |
FU | 0.278173 |
CYP1A2-inh | 0.123 |
CYP1A2-sub | 0.674 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.712 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.408 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.753 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.452 |
CL | 7.078 |
T12 | 0.814 |
hERG | 0.092 |
Ames | 0.014 |
ROA | 0.816 |
SkinSen | 0.263 |
Carcinogencity | 0.68 |
EI | 0.135 |
Respiratory | 0.981 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.556271 |