Chemoinformaics analysis of BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, ((1R,7AS)-HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (2R,3S)-
Molecular Weight | 285.384 | nRot | 5 |
Heavy Atom Molecular Weight | 258.168 | nRig | 10 |
Exact Molecular Weight | 285.194 | nRing | 2 |
Solubility: LogS | -1.586 | nHRing | 2 |
Solubility: LogP | 1.378 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 47.3614 |
nHD | 2 | BPOL | 31.4006 |
QED | 0.731 |
Synth | 3.898 |
Natural Product Likeliness | 1.243 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.11 |
HIA | 0.012 |
CACO-2 | -4.67 |
MDCK | 0.00008 |
BBB | 0.809 |
PPB | 0.17183 |
VDSS | 1.225 |
FU | 0.763536 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.063 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.896 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.047 |
CYP2d6-inh | 0.639 |
CYP2d6-sub | 0.81 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.472 |
CL | 5.644 |
T12 | 0.316 |
hERG | 0.065 |
Ames | 0.023 |
ROA | 0.021 |
SkinSen | 0.092 |
Carcinogencity | 0.361 |
EI | 0.018 |
Respiratory | 0.145 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.763086 |