Chemoinformaics analysis of (1S,2S,3S,6S,8S,11S,13R,14R,17R,18S,19S)-3,13,18-TRIMETHYL-12,20-DIOXAHEXACYCLO[11.6.1.02,11.03,8.011,17.014,18]ICOSANE-6,17,19-TRIOL
Molecular Weight | 364.482 | nRot | 0 |
Heavy Atom Molecular Weight | 332.226 | nRig | 25 |
Exact Molecular Weight | 364.225 | nRing | 7 |
Solubility: LogS | -3.53 | nHRing | 3 |
Solubility: LogP | 1.726 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 21 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 60.4174 |
nHD | 3 | BPOL | 35.5746 |
QED | 0.573 |
Synth | 6.922 |
Natural Product Likeliness | 2.874 |
NR-PPAR-gamma | 0.364 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.028 |
Pgp-sub | 0.063 |
HIA | 0.177 |
CACO-2 | -4.983 |
MDCK | 0.0000604 |
BBB | 0.884 |
PPB | 0.382422 |
VDSS | 1.074 |
FU | 0.422279 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.972 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.902 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.066 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.341 |
CYP3a4-inh | 0.087 |
CYP3a4-sub | 0.434 |
CL | 17.393 |
T12 | 0.07 |
hERG | 0.052 |
Ames | 0.032 |
ROA | 0.944 |
SkinSen | 0.354 |
Carcinogencity | 0.816 |
EI | 0.008 |
Respiratory | 0.978 |
NR-Aromatase | 0.906 |
Antiviral | Yes |
Prediction | 0.579677 |