Chemoinformaics analysis of Rugosin C
Molecular Weight | 1076.74 | nRot | 5 |
Heavy Atom Molecular Weight | 1044.49 | nRig | 61 |
Exact Molecular Weight | 1076.1 | nRing | 9 |
Solubility: LogS | -3.324 | nHRing | 3 |
Solubility: LogP | 2.115 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 109 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 77 | No. of Aromatic Carbocycles | 6 |
nHetero | 30 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 47 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 36 |
No. of Oxygen atom | 30 | No. of Arom Bond | 36 |
nHA | 29 | APOL | 123.887 |
nHD | 18 | BPOL | 48.5946 |
QED | 0.067 |
Synth | 6.247 |
Natural Product Likeliness | 1.128 |
NR-PPAR-gamma | 0.037 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.07 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.408 |
MDCK | 0.00000319 |
BBB | 0 |
PPB | 0.916655 |
VDSS | 0.169 |
FU | 0.923533 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.002 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.01 |
CYP2c9-inh | 0.137 |
CYP2c9-sub | 0.003 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.029 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.001 |
CL | 7.542 |
T12 | 0.96 |
hERG | 0.008 |
Ames | 0.063 |
ROA | 0 |
SkinSen | 0.966 |
Carcinogencity | 0.01 |
EI | 0.944 |
Respiratory | 0 |
NR-Aromatase | 0.176 |
Antiviral | Yes |
Prediction | 0.686406 |