Chemoinformaics analysis of Carindone
Molecular Weight | 512.687 | nRot | 2 |
Heavy Atom Molecular Weight | 468.335 | nRig | 29 |
Exact Molecular Weight | 512.314 | nRing | 5 |
Solubility: LogS | -4.199 | nHRing | 1 |
Solubility: LogP | 4.08 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 31 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 85.9209 |
nHD | 2 | BPOL | 48.4811 |
QED | 0.417 |
Synth | 6.11 |
Natural Product Likeliness | 1.863 |
NR-PPAR-gamma | 0.804 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.555 |
Pgp-sub | 0.002 |
HIA | 0.125 |
CACO-2 | -5.095 |
MDCK | 0.0000155 |
BBB | 0.753 |
PPB | 0.915575 |
VDSS | 1.982 |
FU | 0.052406 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.746 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.888 |
CYP2c9-inh | 0.073 |
CYP2c9-sub | 0.066 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.063 |
CYP3a4-inh | 0.908 |
CYP3a4-sub | 0.921 |
CL | 6.041 |
T12 | 0.075 |
hERG | 0 |
Ames | 0.02 |
ROA | 0.978 |
SkinSen | 0.004 |
Carcinogencity | 0.775 |
EI | 0.023 |
Respiratory | 0.942 |
NR-Aromatase | 0.943 |
Antiviral | Yes |
Prediction | 0.766497 |