Chemoinformaics analysis of Iristectorin B
Molecular Weight | 492.433 | nRot | 6 |
Heavy Atom Molecular Weight | 468.241 | nRig | 24 |
Exact Molecular Weight | 492.127 | nRing | 4 |
Solubility: LogS | -3.941 | nHRing | 2 |
Solubility: LogP | -0.138 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 64.037 |
nHD | 6 | BPOL | 33.625 |
QED | 0.272 |
Synth | 4.013 |
Natural Product Likeliness | 1.938 |
NR-PPAR-gamma | 0.933 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.923 |
HIA | 0.762 |
CACO-2 | -6.244 |
MDCK | 0.0000281 |
BBB | 0.152 |
PPB | 0.769466 |
VDSS | 0.785 |
FU | 0.223635 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.229 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.09 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.335 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.218 |
CYP3a4-inh | 0.062 |
CYP3a4-sub | 0.025 |
CL | 3.972 |
T12 | 0.668 |
hERG | 0.064 |
Ames | 0.499 |
ROA | 0.106 |
SkinSen | 0.053 |
Carcinogencity | 0.161 |
EI | 0.01 |
Respiratory | 0.02 |
NR-Aromatase | 0.742 |
Antiviral | Yes |
Prediction | 0.928219 |