Chemoinformaics analysis of (1R,2R,5S,8S,9S,10R,11R)-5-HYDROXY-6-METHYLIDENE-16-OXO-15-OXAPENTACYCLO[9.3.2.15,8.01,10.02,8]HEPTADEC-12-ENE-9,11-DICARBOXYLIC ACID
Molecular Weight | 360.362 | nRot | 2 |
Heavy Atom Molecular Weight | 340.202 | nRig | 63 |
Exact Molecular Weight | 360.121 | nRing | 5 |
Solubility: LogS | -0.982 | nHRing | 1 |
Solubility: LogP | -1.342 | No. of Aliphatic Rings | 5 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 50.6799 |
nHD | 3 | BPOL | 24.4041 |
QED | 0.042 |
Synth | 7.694 |
Natural Product Likeliness | 2.057 |
NR-PPAR-gamma | 0.828 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.957 |
Pgp-sub | 0.031 |
HIA | 1 |
CACO-2 | -6.164 |
MDCK | 0.000708846 |
BBB | 0.113 |
PPB | 0.476836 |
VDSS | -0.681 |
FU | 0.149178 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.036 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.02 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.052 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.001 |
CL | -0.501 |
T12 | 0.008 |
hERG | 0.001 |
Ames | 0.062 |
ROA | 0.28 |
SkinSen | 0 |
Carcinogencity | 0.017 |
EI | 0 |
Respiratory | 0.006 |
NR-Aromatase | 0.651 |
Antiviral | Yes |
Prediction | 0.610378 |