Chemoinformaics analysis of Irehine
Molecular Weight | 345.571 | nRot | 2 |
Heavy Atom Molecular Weight | 306.259 | nRig | 20 |
Exact Molecular Weight | 345.303 | nRing | 4 |
Solubility: LogS | -4.015 | nHRing | 0 |
Solubility: LogP | 4.788 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 39 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 66.3169 |
nHD | 1 | BPOL | 40.8351 |
QED | 0.721 |
Synth | 4.312 |
Natural Product Likeliness | 2.71 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.99 |
Pgp-sub | 0.871 |
HIA | 0.005 |
CACO-2 | -4.643 |
MDCK | 0.00000937 |
BBB | 0.721 |
PPB | 0.713672 |
VDSS | 1.84 |
FU | 0.220769 |
CYP1A2-inh | 0.178 |
CYP1A2-sub | 0.353 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.969 |
CYP2c9-inh | 0.079 |
CYP2c9-sub | 0.086 |
CYP2d6-inh | 0.906 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.613 |
CYP3a4-sub | 0.686 |
CL | 16.362 |
T12 | 0.056 |
hERG | 0.196 |
Ames | 0.014 |
ROA | 0.893 |
SkinSen | 0.936 |
Carcinogencity | 0.736 |
EI | 0.138 |
Respiratory | 0.985 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.671882 |