Chemoinformaics analysis of Cyclolaudenol
Molecular Weight | 440.756 | nRot | 5 |
Heavy Atom Molecular Weight | 388.34 | nRig | 24 |
Exact Molecular Weight | 440.402 | nRing | 5 |
Solubility: LogS | -3.066 | nHRing | 0 |
Solubility: LogP | 2.442 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 87.2452 |
nHD | 1 | BPOL | 52.1668 |
QED | 0.361 |
Synth | 5.465 |
Natural Product Likeliness | 1.894 |
NR-PPAR-gamma | 0.066 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.004 |
HIA | 0.028 |
CACO-2 | -4.989 |
MDCK | 0.0000744 |
BBB | 0.665 |
PPB | 0.402914 |
VDSS | 1.656 |
FU | 0.5485 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.067 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.361 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.103 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.252 |
CYP3a4-inh | 0.123 |
CYP3a4-sub | 0.438 |
CL | 7.121 |
T12 | 0.152 |
hERG | 0.009 |
Ames | 0.019 |
ROA | 0.904 |
SkinSen | 0.042 |
Carcinogencity | 0.962 |
EI | 0.01 |
Respiratory | 0.68 |
NR-Aromatase | 0.062 |
Antiviral | No |
Prediction | 0.705241 |