Chemoinformaics analysis of SCIADOPITYSIN
Molecular Weight | 580.545 | nRot | 6 |
Heavy Atom Molecular Weight | 556.353 | nRig | 36 |
Exact Molecular Weight | 580.137 | nRing | 6 |
Solubility: LogS | -5.05 | nHRing | 2 |
Solubility: LogP | 6.683 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 33 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 32 |
No. of Oxygen atom | 10 | No. of Arom Bond | 34 |
nHA | 10 | APOL | 79.133 |
nHD | 3 | BPOL | 34.493 |
QED | 0.213 |
Synth | 2.943 |
Natural Product Likeliness | 0.897 |
NR-PPAR-gamma | 0.983 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.978 |
Pgp-sub | 0.112 |
HIA | 0.126 |
CACO-2 | -4.993 |
MDCK | 0.0000263 |
BBB | 0 |
PPB | 0.912664 |
VDSS | 0.418 |
FU | 0.0937531 |
CYP1A2-inh | 0.714 |
CYP1A2-sub | 0.887 |
CYP2c19-inh | 0.689 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.663 |
CYP2c9-sub | 0.947 |
CYP2d6-inh | 0.045 |
CYP2d6-sub | 0.938 |
CYP3a4-inh | 0.222 |
CYP3a4-sub | 0.149 |
CL | 3.842 |
T12 | 0.096 |
hERG | 0.051 |
Ames | 0.303 |
ROA | 0.054 |
SkinSen | 0.335 |
Carcinogencity | 0.036 |
EI | 0.595 |
Respiratory | 0.175 |
NR-Aromatase | 0.93 |
Antiviral | Yes |
Prediction | 0.762085 |