Chemoinformaics analysis of Isocrocandine
Molecular Weight | 311.378 | nRot | 0 |
Heavy Atom Molecular Weight | 286.178 | nRig | 20 |
Exact Molecular Weight | 311.173 | nRing | 3 |
Solubility: LogS | -1.421 | nHRing | 3 |
Solubility: LogP | 0.804 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 16 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 48.4998 |
nHD | 1 | BPOL | 31.9982 |
QED | 0.659 |
Synth | 4.991 |
Natural Product Likeliness | 2.16 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.193 |
Pgp-sub | 0.005 |
HIA | 0.003 |
CACO-2 | -4.721 |
MDCK | 0.0000684 |
BBB | 0.421 |
PPB | 0.190034 |
VDSS | 1.043 |
FU | 0.798382 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.09 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.732 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.057 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.365 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.438 |
CL | 4.658 |
T12 | 0.447 |
hERG | 0.084 |
Ames | 0.013 |
ROA | 0.009 |
SkinSen | 0.169 |
Carcinogencity | 0.092 |
EI | 0.039 |
Respiratory | 0.113 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.857563 |