Chemoinformaics analysis of Coriandrinonediol
Molecular Weight | 822.939 | nRot | 16 |
Heavy Atom Molecular Weight | 756.411 | nRig | 27 |
Exact Molecular Weight | 822.425 | nRing | 4 |
Solubility: LogS | -2.123 | nHRing | 4 |
Solubility: LogP | 1.002 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 123 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 57 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 39 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 123.574 |
nHD | 10 | BPOL | 80.0997 |
QED | 0.082 |
Synth | 6.014 |
Natural Product Likeliness | 1.786 |
NR-PPAR-gamma | 0.054 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.995 |
Pgp-sub | 0.811 |
HIA | 0.998 |
CACO-2 | -5.961 |
MDCK | 0.000305426 |
BBB | 0.138 |
PPB | 0.602988 |
VDSS | 0.009 |
FU | 0.193023 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.052 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.185 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.072 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.006 |
CL | 0.605 |
T12 | 0.056 |
hERG | 0.007 |
Ames | 0.105 |
ROA | 0.086 |
SkinSen | 0.006 |
Carcinogencity | 0.045 |
EI | 0.003 |
Respiratory | 0.037 |
NR-Aromatase | 0.166 |
Antiviral | Yes |
Prediction | 0.731491 |