Chemoinformaics analysis of Hydroxyhopanone
Molecular Weight | 442.728 | nRot | 1 |
Heavy Atom Molecular Weight | 392.328 | nRig | 26 |
Exact Molecular Weight | 442.381 | nRing | 5 |
Solubility: LogS | -5.318 | nHRing | 0 |
Solubility: LogP | 5.675 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 85.0436 |
nHD | 1 | BPOL | 51.0284 |
QED | 0.458 |
Synth | 4.658 |
Natural Product Likeliness | 2.506 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.398 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -5.08 |
MDCK | 0.0000124 |
BBB | 0.133 |
PPB | 0.930624 |
VDSS | 1.172 |
FU | 0.0161959 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.542 |
CYP2c19-inh | 0.08 |
CYP2c19-sub | 0.967 |
CYP2c9-inh | 0.153 |
CYP2c9-sub | 0.684 |
CYP2d6-inh | 0.045 |
CYP2d6-sub | 0.724 |
CYP3a4-inh | 0.319 |
CYP3a4-sub | 0.415 |
CL | 4.993 |
T12 | 0.179 |
hERG | 0.036 |
Ames | 0.003 |
ROA | 0.13 |
SkinSen | 0.871 |
Carcinogencity | 0.028 |
EI | 0.406 |
Respiratory | 0.975 |
NR-Aromatase | 0.021 |
Antiviral | No |
Prediction | 0.891992 |