Chemoinformaics analysis of VERBENALOL
Molecular Weight | 226.228 | nRot | 1 |
Heavy Atom Molecular Weight | 212.116 | nRig | 11 |
Exact Molecular Weight | 226.084 | nRing | 2 |
Solubility: LogS | -1.297 | nHRing | 1 |
Solubility: LogP | -0.485 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 31.7151 |
nHD | 1 | BPOL | 19.2529 |
QED | 0.73 |
Synth | 4.461 |
Natural Product Likeliness | 1.558 |
NR-PPAR-gamma | 0.201 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.886 |
HIA | 0.09 |
CACO-2 | -4.948 |
MDCK | 0.0000147 |
BBB | 0.775 |
PPB | 0.410975 |
VDSS | 1.243 |
FU | 0.557824 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.653 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.827 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.344 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.242 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.135 |
CL | 3.952 |
T12 | 0.686 |
hERG | 0.02 |
Ames | 0.018 |
ROA | 0.762 |
SkinSen | 0.315 |
Carcinogencity | 0.735 |
EI | 0.082 |
Respiratory | 0.659 |
NR-Aromatase | 0.347 |
Antiviral | No |
Prediction | 0.651222 |