Chemoinformaics analysis of CROTONOSINE
Molecular Weight | 283.327 | nRot | 1 |
Heavy Atom Molecular Weight | 266.191 | nRig | 21 |
Exact Molecular Weight | 283.121 | nRing | 4 |
Solubility: LogS | -1.472 | nHRing | 1 |
Solubility: LogP | 1.315 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 43.2315 |
nHD | 2 | BPOL | 20.2285 |
QED | 0.827 |
Synth | 4.228 |
Natural Product Likeliness | 2.184 |
NR-PPAR-gamma | 0.532 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.091 |
HIA | 0.006 |
CACO-2 | -4.93 |
MDCK | 0.0000228 |
BBB | 0.36 |
PPB | 0.677136 |
VDSS | 1.593 |
FU | 0.194649 |
CYP1A2-inh | 0.103 |
CYP1A2-sub | 0.455 |
CYP2c19-inh | 0.175 |
CYP2c19-sub | 0.606 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.672 |
CYP2d6-inh | 0.331 |
CYP2d6-sub | 0.31 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.74 |
CL | 4.586 |
T12 | 0.801 |
hERG | 0.682 |
Ames | 0.03 |
ROA | 0.417 |
SkinSen | 0.904 |
Carcinogencity | 0.9 |
EI | 0.011 |
Respiratory | 0.964 |
NR-Aromatase | 0.64 |
Antiviral | Yes |
Prediction | 0.740427 |