Chemoinformaics analysis of CRYPTOCARYALACTONE
Molecular Weight | 286.327 | nRot | 5 |
Heavy Atom Molecular Weight | 268.183 | nRig | 15 |
Exact Molecular Weight | 286.121 | nRing | 2 |
Solubility: LogS | -2.734 | nHRing | 1 |
Solubility: LogP | 2.767 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 43.6003 |
nHD | 0 | BPOL | 23.2657 |
QED | 0.617 |
Synth | 3.658 |
Natural Product Likeliness | 1.806 |
NR-PPAR-gamma | 0.646 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0 |
HIA | 0.074 |
CACO-2 | -4.612 |
MDCK | 0.0000204 |
BBB | 0.989 |
PPB | 0.939499 |
VDSS | 1.976 |
FU | 0.0746767 |
CYP1A2-inh | 0.465 |
CYP1A2-sub | 0.061 |
CYP2c19-inh | 0.114 |
CYP2c19-sub | 0.137 |
CYP2c9-inh | 0.252 |
CYP2c9-sub | 0.57 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.26 |
CYP3a4-inh | 0.356 |
CYP3a4-sub | 0.32 |
CL | 9.009 |
T12 | 0.877 |
hERG | 0.024 |
Ames | 0.651 |
ROA | 0.046 |
SkinSen | 0.93 |
Carcinogencity | 0.751 |
EI | 0.05 |
Respiratory | 0.101 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.726981 |