Chemoinformaics analysis of ISOHEPTYLIC-ACID
Molecular Weight | 234.339 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 14 |
Exact Molecular Weight | 234.162 | nRing | 3 |
Solubility: LogS | -4.138 | nHRing | 0 |
Solubility: LogP | 3.48 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.3234 |
nHD | 1 | BPOL | 22.9386 |
QED | 0.703 |
Synth | 5.298 |
Natural Product Likeliness | 1.979 |
NR-PPAR-gamma | 0.769 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.177 |
MDCK | 0.0000185 |
BBB | 0.658 |
PPB | 0.957284 |
VDSS | 0.676 |
FU | 0.0288899 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.516 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.879 |
CYP2c9-inh | 0.086 |
CYP2c9-sub | 0.923 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.389 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.065 |
CL | 4.199 |
T12 | 0.174 |
hERG | 0.003 |
Ames | 0.009 |
ROA | 0.053 |
SkinSen | 0.04 |
Carcinogencity | 0.082 |
EI | 0.714 |
Respiratory | 0.829 |
NR-Aromatase | 0.132 |
Antiviral | Yes |
Prediction | 0.865003 |