Chemoinformaics analysis of (S)-2-trans-abscisic acid
Molecular Weight | 264.321 | nRot | 3 |
Heavy Atom Molecular Weight | 244.161 | nRig | 10 |
Exact Molecular Weight | 264.136 | nRing | 1 |
Solubility: LogS | -2.309 | nHRing | 0 |
Solubility: LogP | 2.32 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 41.5939 |
nHD | 2 | BPOL | 21.8001 |
QED | 0.605 |
Synth | 3.792 |
Natural Product Likeliness | 2.722 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.11 |
HIA | 0.011 |
CACO-2 | -5.109 |
MDCK | 0.0000201 |
BBB | 0.743 |
PPB | 0.779385 |
VDSS | 0.317 |
FU | 0.111008 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.348 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.076 |
CYP2c9-inh | 0.314 |
CYP2c9-sub | 0.365 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.11 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.259 |
CL | 2.093 |
T12 | 0.865 |
hERG | 0.017 |
Ames | 0.014 |
ROA | 0.778 |
SkinSen | 0.943 |
Carcinogencity | 0.653 |
EI | 0.124 |
Respiratory | 0.957 |
NR-Aromatase | 0.659 |
Antiviral | Yes |
Prediction | 0.845488 |