Chemoinformaics analysis of Isosclerone
Molecular Weight | 178.187 | nRot | 0 |
Heavy Atom Molecular Weight | 168.107 | nRig | 12 |
Exact Molecular Weight | 178.063 | nRing | 2 |
Solubility: LogS | -2.263 | nHRing | 0 |
Solubility: LogP | 0.854 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 25.7739 |
nHD | 2 | BPOL | 10.9001 |
QED | 0.631 |
Synth | 2.914 |
Natural Product Likeliness | 1.639 |
NR-PPAR-gamma | 0.64 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.142 |
HIA | 0.147 |
CACO-2 | -4.576 |
MDCK | 0.0000139 |
BBB | 0.436 |
PPB | 0.324583 |
VDSS | 0.823 |
FU | 0.647808 |
CYP1A2-inh | 0.211 |
CYP1A2-sub | 0.502 |
CYP2c19-inh | 0.094 |
CYP2c19-sub | 0.286 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.818 |
CYP2d6-inh | 0.053 |
CYP2d6-sub | 0.617 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.264 |
CL | 8.312 |
T12 | 0.744 |
hERG | 0.024 |
Ames | 0.477 |
ROA | 0.366 |
SkinSen | 0.435 |
Carcinogencity | 0.392 |
EI | 0.797 |
Respiratory | 0.263 |
NR-Aromatase | 0.06 |
Antiviral | No |
Prediction | 0.884257 |