Chemoinformaics analysis of trans-4-Hydroxymethyl-D-proline
Molecular Weight | 770.086 | nRot | 40 |
Heavy Atom Molecular Weight | 689.446 | nRig | 1 |
Exact Molecular Weight | 769.562 | nRing | 0 |
Solubility: LogS | -0.342 | nHRing | 0 |
Solubility: LogP | 0.624 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 133 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 80 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 43 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 136.299 |
nHD | 1 | BPOL | 97.3726 |
QED | 0.55 |
Synth | 2.89 |
Natural Product Likeliness | 1.149 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.007 |
CACO-2 | -4.408 |
MDCK | 0.0000368 |
BBB | 0.989 |
PPB | 0.0899155 |
VDSS | 0.833 |
FU | 0.759577 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.828 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.855 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.162 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.265 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.311 |
CL | 7.506 |
T12 | 0.814 |
hERG | 0.03 |
Ames | 0.03 |
ROA | 0.018 |
SkinSen | 0.086 |
Carcinogencity | 0.037 |
EI | 0.927 |
Respiratory | 0.018 |
NR-Aromatase | 0.18 |
Antiviral | Yes |
Prediction | 0.733394 |