Chemoinformaics analysis of allo-Yohimbine
Molecular Weight | 354.45 | nRot | 1 |
Heavy Atom Molecular Weight | 328.242 | nRig | 26 |
Exact Molecular Weight | 354.194 | nRing | 5 |
Solubility: LogS | -2.88 | nHRing | 3 |
Solubility: LogP | 2.71 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | 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 | 3 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 57.0126 |
nHD | 2 | BPOL | 30.9674 |
QED | 0.773 |
Synth | 3.875 |
Natural Product Likeliness | 1.167 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.274 |
HIA | 0.009 |
CACO-2 | -4.967 |
MDCK | 0.0000131 |
BBB | 0.875 |
PPB | 0.539822 |
VDSS | 2.274 |
FU | 0.401054 |
CYP1A2-inh | 0.156 |
CYP1A2-sub | 0.941 |
CYP2c19-inh | 0.082 |
CYP2c19-sub | 0.884 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.216 |
CYP2d6-inh | 0.304 |
CYP2d6-sub | 0.897 |
CYP3a4-inh | 0.082 |
CYP3a4-sub | 0.875 |
CL | 9.275 |
T12 | 0.195 |
hERG | 0.662 |
Ames | 0.027 |
ROA | 0.694 |
SkinSen | 0.085 |
Carcinogencity | 0.211 |
EI | 0.013 |
Respiratory | 0.97 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.590463 |