Chemoinformaics analysis of Intricatin
Molecular Weight | 312.321 | nRot | 3 |
Heavy Atom Molecular Weight | 296.193 | nRig | 19 |
Exact Molecular Weight | 312.1 | nRing | 3 |
Solubility: LogS | -4.734 | nHRing | 1 |
Solubility: LogP | 3.03 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 44.7387 |
nHD | 1 | BPOL | 22.1273 |
QED | 0.882 |
Synth | 2.357 |
Natural Product Likeliness | 0.549 |
NR-PPAR-gamma | 0.943 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.702 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.641 |
MDCK | 0.0000139 |
BBB | 0.184 |
PPB | 0.998623 |
VDSS | 0.467 |
FU | 0.0183587 |
CYP1A2-inh | 0.943 |
CYP1A2-sub | 0.891 |
CYP2c19-inh | 0.821 |
CYP2c19-sub | 0.153 |
CYP2c9-inh | 0.826 |
CYP2c9-sub | 0.786 |
CYP2d6-inh | 0.127 |
CYP2d6-sub | 0.788 |
CYP3a4-inh | 0.585 |
CYP3a4-sub | 0.476 |
CL | 10.202 |
T12 | 0.445 |
hERG | 0.03 |
Ames | 0.917 |
ROA | 0.256 |
SkinSen | 0.183 |
Carcinogencity | 0.934 |
EI | 0.183 |
Respiratory | 0.486 |
NR-Aromatase | 0.868 |
Antiviral | Yes |
Prediction | 0.786911 |