Chemoinformaics analysis of 3,4-Dihydroxy-2-Piperidinomethanol
Molecular Weight | 304.184 | nRot | 2 |
Heavy Atom Molecular Weight | 286.04 | nRig | 12 |
Exact Molecular Weight | 303.047 | nRing | 2 |
Solubility: LogS | -2.281 | nHRing | 1 |
Solubility: LogP | -0.342 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 38.5983 |
nHD | 4 | BPOL | 20.0077 |
QED | 0.57 |
Synth | 3.162 |
Natural Product Likeliness | 1.336 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.118 |
CACO-2 | -4.961 |
MDCK | 0.00000583 |
BBB | 0.021 |
PPB | 0.210589 |
VDSS | 2.103 |
FU | 0.766442 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.643 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.259 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.227 |
CYP2d6-inh | 0.146 |
CYP2d6-sub | 0.756 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.237 |
CL | 16.111 |
T12 | 0.824 |
hERG | 0.051 |
Ames | 0.453 |
ROA | 0.679 |
SkinSen | 0.936 |
Carcinogencity | 0.066 |
EI | 0.02 |
Respiratory | 0.6 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.60139 |