Chemoinformaics analysis of CIS-3-METHYL-DEC-3-ENOIC-ACID
Molecular Weight | 145.158 | nRot | 1 |
Heavy Atom Molecular Weight | 134.07 | nRig | 7 |
Exact Molecular Weight | 145.074 | nRing | 1 |
Solubility: LogS | -0.579 | nHRing | 1 |
Solubility: LogP | -2.531 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 6 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 20.8607 |
nHD | 3 | BPOL | 12.4733 |
QED | 0.451 |
Synth | 3.361 |
Natural Product Likeliness | 1.51 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.006 |
HIA | 0.539 |
CACO-2 | -5.977 |
MDCK | 0.000387331 |
BBB | 0.448 |
PPB | 0.0871257 |
VDSS | 0.528 |
FU | 0.900502 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.057 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.233 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.226 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.023 |
CL | 4.867 |
T12 | 0.711 |
hERG | 0.014 |
Ames | 0.009 |
ROA | 0.037 |
SkinSen | 0.239 |
Carcinogencity | 0.083 |
EI | 0.105 |
Respiratory | 0.338 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.952995 |