Chemoinformaics analysis of delta-Carotene
Molecular Weight | 536.888 | nRot | 13 |
Heavy Atom Molecular Weight | 480.44 | nRig | 17 |
Exact Molecular Weight | 536.438 | nRing | 1 |
Solubility: LogS | -4.637 | nHRing | 0 |
Solubility: LogP | 7.326 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 104.14 |
nHD | 0 | BPOL | 56.1796 |
QED | 0.162 |
Synth | 4.393 |
Natural Product Likeliness | 1.873 |
NR-PPAR-gamma | 0.022 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -5.252 |
MDCK | 0.0000284 |
BBB | 0 |
PPB | 1.07346 |
VDSS | 1.046 |
FU | 0.0784404 |
CYP1A2-inh | 0.473 |
CYP1A2-sub | 0.519 |
CYP2c19-inh | 0.689 |
CYP2c19-sub | 0.949 |
CYP2c9-inh | 0.763 |
CYP2c9-sub | 1 |
CYP2d6-inh | 0.894 |
CYP2d6-sub | 0.988 |
CYP3a4-inh | 0.911 |
CYP3a4-sub | 0.171 |
CL | 0.836 |
T12 | 0.007 |
hERG | 0.066 |
Ames | 0.041 |
ROA | 0.01 |
SkinSen | 0.89 |
Carcinogencity | 0.025 |
EI | 0.84 |
Respiratory | 0.084 |
NR-Aromatase | 0.074 |
Antiviral | No |
Prediction | 0.583724 |