Chemoinformaics analysis of RUTACULTIN
Molecular Weight | 274.316 | nRot | 4 |
Heavy Atom Molecular Weight | 256.172 | nRig | 13 |
Exact Molecular Weight | 274.121 | nRing | 2 |
Solubility: LogS | -5.118 | nHRing | 1 |
Solubility: LogP | 3.27 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 41.9303 |
nHD | 0 | BPOL | 24.1337 |
QED | 0.634 |
Synth | 2.558 |
Natural Product Likeliness | 1.184 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.985 |
Pgp-sub | 0.006 |
HIA | 0.006 |
CACO-2 | -4.718 |
MDCK | 0.0000202 |
BBB | 0.217 |
PPB | 0.86694 |
VDSS | 1.059 |
FU | 0.133222 |
CYP1A2-inh | 0.957 |
CYP1A2-sub | 0.947 |
CYP2c19-inh | 0.871 |
CYP2c19-sub | 0.835 |
CYP2c9-inh | 0.504 |
CYP2c9-sub | 0.887 |
CYP2d6-inh | 0.44 |
CYP2d6-sub | 0.906 |
CYP3a4-inh | 0.612 |
CYP3a4-sub | 0.42 |
CL | 3.057 |
T12 | 0.299 |
hERG | 0.012 |
Ames | 0.009 |
ROA | 0.082 |
SkinSen | 0.383 |
Carcinogencity | 0.109 |
EI | 0.516 |
Respiratory | 0.34 |
NR-Aromatase | 0.658 |
Antiviral | Yes |
Prediction | 0.715476 |