Chemoinformaics analysis of Cubane-1-ol
Molecular Weight | 120.151 | nRot | 0 |
Heavy Atom Molecular Weight | 112.087 | nRig | 12 |
Exact Molecular Weight | 120.058 | nRing | 6 |
Solubility: LogS | -2.225 | nHRing | 0 |
Solubility: LogP | 1.382 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 6 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 6 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 19.4963 |
nHD | 1 | BPOL | 8.02566 |
QED | 0.48 |
Synth | 4.345 |
Natural Product Likeliness | 1.525 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.666 |
MDCK | 0.000262937 |
BBB | 0.709 |
PPB | 0.585057 |
VDSS | 0.843 |
FU | 0.194543 |
CYP1A2-inh | 0.123 |
CYP1A2-sub | 0.078 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.399 |
CYP2c9-inh | 0.057 |
CYP2c9-sub | 0.15 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.379 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.16 |
CL | 3.001 |
T12 | 0.06 |
hERG | 0.012 |
Ames | 0.031 |
ROA | 0.388 |
SkinSen | 0.049 |
Carcinogencity | 0.06 |
EI | 0.891 |
Respiratory | 0.64 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.854622 |