Chemoinformaics analysis of Kukulkanin B
Molecular Weight | 286.283 | nRot | 4 |
Heavy Atom Molecular Weight | 272.171 | nRig | 14 |
Exact Molecular Weight | 286.084 | nRing | 2 |
Solubility: LogS | -3.233 | nHRing | 0 |
Solubility: LogP | 2.833 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 40.0651 |
nHD | 3 | BPOL | 16.6489 |
QED | 0.594 |
Synth | 2.248 |
Natural Product Likeliness | 1.056 |
NR-PPAR-gamma | 0.938 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.006 |
HIA | 0.006 |
CACO-2 | -4.764 |
MDCK | 0.0000135 |
BBB | 0.113 |
PPB | 1.00229 |
VDSS | 0.383 |
FU | 0.0100114 |
CYP1A2-inh | 0.954 |
CYP1A2-sub | 0.499 |
CYP2c19-inh | 0.522 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.722 |
CYP2c9-sub | 0.89 |
CYP2d6-inh | 0.546 |
CYP2d6-sub | 0.765 |
CYP3a4-inh | 0.721 |
CYP3a4-sub | 0.248 |
CL | 12.018 |
T12 | 0.918 |
hERG | 0.067 |
Ames | 0.744 |
ROA | 0.809 |
SkinSen | 0.947 |
Carcinogencity | 0.683 |
EI | 0.947 |
Respiratory | 0.679 |
NR-Aromatase | 0.862 |
Antiviral | Yes |
Prediction | 0.766593 |