Chemoinformaics analysis of GENIPIC-ACID
Molecular Weight | 374.342 | nRot | 5 |
Heavy Atom Molecular Weight | 352.166 | nRig | 17 |
Exact Molecular Weight | 374.121 | nRing | 3 |
Solubility: LogS | -0.626 | nHRing | 2 |
Solubility: LogP | -1.698 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 49.4094 |
nHD | 6 | BPOL | 28.1466 |
QED | 0.288 |
Synth | 4.675 |
Natural Product Likeliness | 2.922 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.006 |
HIA | 0.93 |
CACO-2 | -6.006 |
MDCK | 0.000231503 |
BBB | 0.717 |
PPB | 0.230463 |
VDSS | 0.27 |
FU | 0.661132 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.015 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.046 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.111 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.032 |
CL | 1.598 |
T12 | 0.734 |
hERG | 0.019 |
Ames | 0.053 |
ROA | 0.474 |
SkinSen | 0.032 |
Carcinogencity | 0.937 |
EI | 0.009 |
Respiratory | 0.051 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.686497 |