Chemoinformaics analysis of ORTHOSIPHOL B
Molecular Weight | 676.759 | nRot | 7 |
Heavy Atom Molecular Weight | 632.407 | nRig | 34 |
Exact Molecular Weight | 676.288 | nRing | 5 |
Solubility: LogS | -4.668 | nHRing | 0 |
Solubility: LogP | 4.276 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 93 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 38 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 101.621 |
nHD | 2 | BPOL | 55.4251 |
QED | 0.245 |
Synth | 5.172 |
Natural Product Likeliness | 2.19 |
NR-PPAR-gamma | 0.22 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.005 |
HIA | 0.265 |
CACO-2 | -5.085 |
MDCK | 0.000027 |
BBB | 0.735 |
PPB | 0.934896 |
VDSS | 1.859 |
FU | 0.0676514 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.086 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.442 |
CYP2c9-inh | 0.279 |
CYP2c9-sub | 0.679 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.078 |
CYP3a4-inh | 0.76 |
CYP3a4-sub | 0.701 |
CL | 4.094 |
T12 | 0.041 |
hERG | 0.001 |
Ames | 0.014 |
ROA | 0.525 |
SkinSen | 0.013 |
Carcinogencity | 0.012 |
EI | 0.02 |
Respiratory | 0.149 |
NR-Aromatase | 0.084 |
Antiviral | Yes |
Prediction | 0.943854 |