Chemoinformaics analysis of (2Z)-2-[(3S,4R,5S,6R,10S)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
Molecular Weight | 486.693 | nRot | 11 |
Heavy Atom Molecular Weight | 440.325 | nRig | 17 |
Exact Molecular Weight | 486.335 | nRing | 2 |
Solubility: LogS | -4.213 | nHRing | 0 |
Solubility: LogP | 3.332 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 84.7825 |
nHD | 4 | BPOL | 47.0155 |
QED | 0.143 |
Synth | 5.754 |
Natural Product Likeliness | 3.929 |
NR-PPAR-gamma | 0.117 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.459 |
HIA | 0.011 |
CACO-2 | -4.769 |
MDCK | 0.0000102 |
BBB | 0.727 |
PPB | 0.972992 |
VDSS | 1.268 |
FU | 0.0425102 |
CYP1A2-inh | 0.155 |
CYP1A2-sub | 0.111 |
CYP2c19-inh | 0.066 |
CYP2c19-sub | 0.408 |
CYP2c9-inh | 0.064 |
CYP2c9-sub | 0.831 |
CYP2d6-inh | 0.075 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.763 |
CYP3a4-sub | 0.225 |
CL | 5.303 |
T12 | 0.308 |
hERG | 0.036 |
Ames | 0.05 |
ROA | 0.037 |
SkinSen | 0.883 |
Carcinogencity | 0.836 |
EI | 0.019 |
Respiratory | 0.97 |
NR-Aromatase | 0.898 |
Antiviral | Yes |
Prediction | 0.805959 |