Chemoinformaics analysis of CABRALEALACTONE
Molecular Weight | 414.63 | nRot | 1 |
Heavy Atom Molecular Weight | 372.294 | nRig | 27 |
Exact Molecular Weight | 414.313 | nRing | 5 |
Solubility: LogS | -5.675 | nHRing | 1 |
Solubility: LogP | 5.148 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 75.5013 |
nHD | 0 | BPOL | 45.6067 |
QED | 0.47 |
Synth | 4.582 |
Natural Product Likeliness | 2.865 |
NR-PPAR-gamma | 0.811 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.857 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.993 |
MDCK | 0.0000147 |
BBB | 0.43 |
PPB | 0.961229 |
VDSS | 1.168 |
FU | 0.0319691 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.574 |
CYP2c19-inh | 0.076 |
CYP2c19-sub | 0.963 |
CYP2c9-inh | 0.151 |
CYP2c9-sub | 0.572 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.86 |
CYP3a4-inh | 0.257 |
CYP3a4-sub | 0.628 |
CL | 19.751 |
T12 | 0.164 |
hERG | 0.021 |
Ames | 0.021 |
ROA | 0.084 |
SkinSen | 0.053 |
Carcinogencity | 0.06 |
EI | 0.022 |
Respiratory | 0.946 |
NR-Aromatase | 0.466 |
Antiviral | Yes |
Prediction | 0.573339 |