Chemoinformaics analysis of CRISPANONE
Molecular Weight | 334.456 | nRot | 3 |
Heavy Atom Molecular Weight | 304.216 | nRig | 14 |
Exact Molecular Weight | 334.214 | nRing | 2 |
Solubility: LogS | -3.761 | nHRing | 0 |
Solubility: LogP | 2.76 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 56.6118 |
nHD | 1 | BPOL | 33.5682 |
QED | 0.487 |
Synth | 4.582 |
Natural Product Likeliness | 2.735 |
NR-PPAR-gamma | 0.26 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.989 |
Pgp-sub | 0.002 |
HIA | 0.012 |
CACO-2 | -4.568 |
MDCK | 0.0000229 |
BBB | 0.992 |
PPB | 0.841395 |
VDSS | 1.876 |
FU | 0.120602 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.437 |
CYP2c19-inh | 0.385 |
CYP2c19-sub | 0.904 |
CYP2c9-inh | 0.3 |
CYP2c9-sub | 0.303 |
CYP2d6-inh | 0.071 |
CYP2d6-sub | 0.264 |
CYP3a4-inh | 0.473 |
CYP3a4-sub | 0.39 |
CL | 8.089 |
T12 | 0.392 |
hERG | 0.031 |
Ames | 0.104 |
ROA | 0.12 |
SkinSen | 0.063 |
Carcinogencity | 0.032 |
EI | 0.039 |
Respiratory | 0.952 |
NR-Aromatase | 0.728 |
Antiviral | Yes |
Prediction | 0.70251 |