Chemoinformaics analysis of dihydrokaranone
Molecular Weight | 218.34 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 218.167 | nRing | 2 |
Solubility: LogS | -4.65 | nHRing | 0 |
Solubility: LogP | 3.832 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.561 |
Synth | 3.945 |
Natural Product Likeliness | 2.471 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.745 |
Pgp-sub | 0.008 |
HIA | 0.005 |
CACO-2 | -4.69 |
MDCK | 0.0000207 |
BBB | 0.035 |
PPB | 0.930961 |
VDSS | 1.286 |
FU | 0.0700975 |
CYP1A2-inh | 0.939 |
CYP1A2-sub | 0.871 |
CYP2c19-inh | 0.878 |
CYP2c19-sub | 0.923 |
CYP2c9-inh | 0.523 |
CYP2c9-sub | 0.42 |
CYP2d6-inh | 0.805 |
CYP2d6-sub | 0.223 |
CYP3a4-inh | 0.501 |
CYP3a4-sub | 0.604 |
CL | 11.34 |
T12 | 0.543 |
hERG | 0.022 |
Ames | 0.024 |
ROA | 0.581 |
SkinSen | 0.922 |
Carcinogencity | 0.764 |
EI | 0.236 |
Respiratory | 0.975 |
NR-Aromatase | 0.433 |
Antiviral | Yes |
Prediction | 0.864672 |