Chemoinformaics analysis of RUGOSIN-A
Molecular Weight | 1106.77 | nRot | 9 |
Heavy Atom Molecular Weight | 1072.5 | nRig | 56 |
Exact Molecular Weight | 1106.11 | nRing | 8 |
Solubility: LogS | -2.377 | nHRing | 2 |
Solubility: LogP | 2.126 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 113 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 79 | No. of Aromatic Carbocycles | 6 |
nHetero | 31 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 48 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 36 |
No. of Oxygen atom | 31 | No. of Arom Bond | 36 |
nHA | 30 | APOL | 127.693 |
nHD | 18 | BPOL | 51.469 |
QED | 0.056 |
Synth | 6.1 |
Natural Product Likeliness | 1.051 |
NR-PPAR-gamma | 0.055 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.042 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.386 |
MDCK | 0.00000438 |
BBB | 0 |
PPB | 0.901352 |
VDSS | 0.126 |
FU | 0.72398 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.001 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.008 |
CYP2c9-inh | 0.139 |
CYP2c9-sub | 0.003 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.025 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0 |
CL | 9.138 |
T12 | 0.984 |
hERG | 0.01 |
Ames | 0.032 |
ROA | 0 |
SkinSen | 0.96 |
Carcinogencity | 0.007 |
EI | 0.95 |
Respiratory | 0 |
NR-Aromatase | 0.205 |
Antiviral | Yes |
Prediction | 0.70102 |