Chemoinformaics analysis of Cyclocopacamphan-12-al
Molecular Weight | 218.34 | nRot | 2 |
Heavy Atom Molecular Weight | 196.164 | nRig | 14 |
Exact Molecular Weight | 218.167 | nRing | 5 |
Solubility: LogS | -3.304 | nHRing | 0 |
Solubility: LogP | 2.453 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.651 |
Synth | 6.242 |
Natural Product Likeliness | 2.99 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.722 |
MDCK | 0.0000899 |
BBB | 0.917 |
PPB | 0.585219 |
VDSS | 4.038 |
FU | 0.286069 |
CYP1A2-inh | 0.124 |
CYP1A2-sub | 0.705 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.935 |
CYP2c9-inh | 0.057 |
CYP2c9-sub | 0.163 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.607 |
CYP3a4-inh | 0.285 |
CYP3a4-sub | 0.573 |
CL | 20.571 |
T12 | 0.151 |
hERG | 0.025 |
Ames | 0.035 |
ROA | 0.681 |
SkinSen | 0.341 |
Carcinogencity | 0.065 |
EI | 0.051 |
Respiratory | 0.878 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.845098 |