Chemoinformaics analysis of (2S,3S,4S,5R,6R)-6-[[(3S,4AR,6AR,6BS,8R,8AR,12AS,14AR,14BR)-8A-[(2S,3R,4S,5R)-3,5-DIHYDROXY-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYOXAN-2-YL]OXYCARBONYL-8-HYDROXY-4,4,6A,6B,11,11,14B-HEPTAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4-DIHYDROXY-5-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYOXANE-2-CARBOXYLIC ACID
Molecular Weight | 1105.23 | nRot | 11 |
Heavy Atom Molecular Weight | 1020.56 | nRig | 18 |
Exact Molecular Weight | 1104.54 | nRing | 9 |
Solubility: LogS | -3.731 | nHRing | 4 |
Solubility: LogP | 2.12 | No. of Aliphatic Rings | 9 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 161 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 77 | No. of Aromatic Carbocycles | 0 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 84 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 53 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 24 | No. of Arom Bond | 0 |
nHA | 23 | APOL | 163.769 |
nHD | 14 | BPOL | 99.8934 |
QED | 0.449 |
Synth | 2.646 |
Natural Product Likeliness | 1.745 |
NR-PPAR-gamma | 0.963 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.01 |
Pgp-sub | 0.035 |
HIA | 0.07 |
CACO-2 | -5.29 |
MDCK | 0.00000859 |
BBB | 0.004 |
PPB | 0.933325 |
VDSS | 0.666 |
FU | 0.122312 |
CYP1A2-inh | 0.916 |
CYP1A2-sub | 0.719 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.59 |
CYP2c9-sub | 0.545 |
CYP2d6-inh | 0.222 |
CYP2d6-sub | 0.2 |
CYP3a4-inh | 0.278 |
CYP3a4-sub | 0.051 |
CL | 7.395 |
T12 | 0.934 |
hERG | 0.165 |
Ames | 0.478 |
ROA | 0.04 |
SkinSen | 0.919 |
Carcinogencity | 0.024 |
EI | 0.918 |
Respiratory | 0.093 |
NR-Aromatase | 0.895 |
Antiviral | Yes |
Prediction | 0.81164 |