Chemoinformaics analysis of D-(+)-pinitol
Molecular Weight | 194.183 | nRot | 1 |
Heavy Atom Molecular Weight | 180.071 | nRig | 6 |
Exact Molecular Weight | 194.079 | nRing | 1 |
Solubility: LogS | -0.106 | nHRing | 0 |
Solubility: LogP | -2.072 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 25.8371 |
nHD | 5 | BPOL | 15.7809 |
QED | 0.301 |
Synth | 3.645 |
Natural Product Likeliness | 1.562 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.265 |
HIA | 0.911 |
CACO-2 | -5.317 |
MDCK | 0.000268924 |
BBB | 0.34 |
PPB | 0.13572 |
VDSS | 0.394 |
FU | 0.789101 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.081 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.231 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.224 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.132 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.01 |
CL | 1.49 |
T12 | 0.769 |
hERG | 0.079 |
Ames | 0.071 |
ROA | 0.077 |
SkinSen | 0.074 |
Carcinogencity | 0.018 |
EI | 0.211 |
Respiratory | 0.063 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.891654 |