Chemoinformaics analysis of diinsininol
Molecular Weight | 720.636 | nRot | 5 |
Heavy Atom Molecular Weight | 688.38 | nRig | 44 |
Exact Molecular Weight | 720.169 | nRing | 8 |
Solubility: LogS | -4.38 | nHRing | 4 |
Solubility: LogP | 2.237 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 4 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 16 | No. of Arom Bond | 24 |
nHA | 16 | APOL | 94.2894 |
nHD | 10 | BPOL | 41.6506 |
QED | 0.132 |
Synth | 5.949 |
Natural Product Likeliness | 2.081 |
NR-PPAR-gamma | 0.965 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.016 |
Pgp-sub | 0.057 |
HIA | 0.948 |
CACO-2 | -6.564 |
MDCK | 0.0000054 |
BBB | 0.009 |
PPB | 0.943123 |
VDSS | 0.468 |
FU | 0.0511955 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.052 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.18 |
CYP2c9-sub | 0.635 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.179 |
CYP3a4-inh | 0.111 |
CYP3a4-sub | 0.274 |
CL | 9.374 |
T12 | 0.234 |
hERG | 0.014 |
Ames | 0.761 |
ROA | 0.96 |
SkinSen | 0.901 |
Carcinogencity | 0.833 |
EI | 0.57 |
Respiratory | 0.038 |
NR-Aromatase | 0.568 |
Antiviral | Yes |
Prediction | 0.863724 |