Chemoinformaics analysis of Isocowanol
Molecular Weight | 494.584 | nRot | 9 |
Heavy Atom Molecular Weight | 460.312 | nRig | 20 |
Exact Molecular Weight | 494.23 | nRing | 3 |
Solubility: LogS | -2.447 | nHRing | 1 |
Solubility: LogP | 5.75 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 7 | No. of Arom Bond | 16 |
nHA | 7 | APOL | 76.715 |
nHD | 4 | BPOL | 38.449 |
QED | 0.22 |
Synth | 3.451 |
Natural Product Likeliness | 2.315 |
NR-PPAR-gamma | 0.954 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.681 |
Pgp-sub | 0.988 |
HIA | 0.244 |
CACO-2 | -4.896 |
MDCK | 0.00000953 |
BBB | 0.001 |
PPB | 0.924649 |
VDSS | 0.376 |
FU | 0.0327135 |
CYP1A2-inh | 0.713 |
CYP1A2-sub | 0.346 |
CYP2c19-inh | 0.778 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.847 |
CYP2c9-sub | 0.869 |
CYP2d6-inh | 0.861 |
CYP2d6-sub | 0.254 |
CYP3a4-inh | 0.182 |
CYP3a4-sub | 0.063 |
CL | 4.557 |
T12 | 0.675 |
hERG | 0.01 |
Ames | 0.471 |
ROA | 0.058 |
SkinSen | 0.92 |
Carcinogencity | 0.06 |
EI | 0.832 |
Respiratory | 0.505 |
NR-Aromatase | 0.882 |
Antiviral | Yes |
Prediction | 0.718449 |