Chemoinformaics analysis of (E,3R,6R)-2-METHYL-6-[(1S)-4-METHYLCYCLOHEX-3-EN-1-YL]HEPT-4-ENE-2,3,6-TRIOL
Molecular Weight | 254.37 | nRot | 4 |
Heavy Atom Molecular Weight | 228.162 | nRig | 7 |
Exact Molecular Weight | 254.188 | nRing | 1 |
Solubility: LogS | -2.191 | nHRing | 0 |
Solubility: LogP | 2.238 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 44.7926 |
nHD | 3 | BPOL | 26.0834 |
QED | 0.674 |
Synth | 4.412 |
Natural Product Likeliness | 2.252 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.008 |
HIA | 0.03 |
CACO-2 | -4.288 |
MDCK | 0.0000204 |
BBB | 0.99 |
PPB | 0.814436 |
VDSS | 0.982 |
FU | 0.222965 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.123 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.736 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.868 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.123 |
CYP3a4-inh | 0.077 |
CYP3a4-sub | 0.23 |
CL | 6.382 |
T12 | 0.581 |
hERG | 0.006 |
Ames | 0.005 |
ROA | 0.025 |
SkinSen | 0.045 |
Carcinogencity | 0.213 |
EI | 0.125 |
Respiratory | 0.008 |
NR-Aromatase | 0.021 |
Antiviral | Yes |
Prediction | 0.85666 |