Chemoinformaics analysis of 3-Methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Molecular Weight | 152.193 | nRot | 1 |
Heavy Atom Molecular Weight | 140.097 | nRig | 9 |
Exact Molecular Weight | 152.084 | nRing | 2 |
Solubility: LogS | -1.85 | nHRing | 0 |
Solubility: LogP | 1.947 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 24.6355 |
nHD | 1 | BPOL | 12.9065 |
QED | 0.578 |
Synth | 4.55 |
Natural Product Likeliness | 0.844 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.047 |
CACO-2 | -5.024 |
MDCK | 0.000272432 |
BBB | 0.997 |
PPB | 0.722964 |
VDSS | 0.632 |
FU | 0.231487 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.582 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.795 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.813 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.241 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.184 |
CL | 7.1 |
T12 | 0.812 |
hERG | 0.005 |
Ames | 0.004 |
ROA | 0.257 |
SkinSen | 0.05 |
Carcinogencity | 0.103 |
EI | 0.932 |
Respiratory | 0.444 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.936482 |