Chemoinformaics analysis of 4-Bromoadamantan-2-ol
Molecular Weight | 231.133 | nRot | 0 |
Heavy Atom Molecular Weight | 216.013 | nRig | 30 |
Exact Molecular Weight | 230.031 | nRing | 4 |
Solubility: LogS | -3.582 | nHRing | 0 |
Solubility: LogP | -0.459 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 30.5539 |
nHD | 1 | BPOL | 16.4281 |
QED | 0.172 |
Synth | 4.689 |
Natural Product Likeliness | 2.111 |
NR-PPAR-gamma | 0.939 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.96 |
HIA | 0.982 |
CACO-2 | -6.32 |
MDCK | 0.0000382 |
BBB | 0.168 |
PPB | 0.831055 |
VDSS | 0.78 |
FU | 0.213838 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.021 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.295 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.149 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.007 |
CL | 1.235 |
T12 | 0.364 |
hERG | 0.017 |
Ames | 0.772 |
ROA | 0.158 |
SkinSen | 0.038 |
Carcinogencity | 0.079 |
EI | 0.007 |
Respiratory | 0.02 |
NR-Aromatase | 0.96 |
Antiviral | No |
Prediction | 0.914735 |