Chemoinformaics analysis of BOERHADIFFUSENE
Molecular Weight | 414.762 | nRot | 11 |
Heavy Atom Molecular Weight | 360.33 | nRig | 13 |
Exact Molecular Weight | 414.423 | nRing | 2 |
Solubility: LogS | -7.602 | nHRing | 0 |
Solubility: LogP | 10.903 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 86.1068 |
nHD | 0 | BPOL | 54.1732 |
QED | 0.315 |
Synth | 3.991 |
Natural Product Likeliness | 1.801 |
NR-PPAR-gamma | 0.033 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.946 |
MDCK | 0.00000417 |
BBB | 0.337 |
PPB | 0.983809 |
VDSS | 4.769 |
FU | 0.0129407 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.246 |
CYP2c19-inh | 0.187 |
CYP2c19-sub | 0.834 |
CYP2c9-inh | 0.085 |
CYP2c9-sub | 0.932 |
CYP2d6-inh | 0.159 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.408 |
CYP3a4-sub | 0.161 |
CL | 3.111 |
T12 | 0.009 |
hERG | 0.136 |
Ames | 0.01 |
ROA | 0.004 |
SkinSen | 0.972 |
Carcinogencity | 0.024 |
EI | 0.444 |
Respiratory | 0.335 |
NR-Aromatase | 0.112 |
Antiviral | No |
Prediction | 0.618995 |