Chemoinformaics analysis of 3-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-HYDROXY-4,4,8,10,14-PENTAMETHYL-17-[(2S)-6-METHYL-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYMETHYL]OXAN-2-YL]OXYHEPT-5-EN-2-YL]-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL]OXY]OXAN-3-YL]OXY-3,4,5-TRIHYDROXYOXAN-2-YL]METHOXY]-3-OXOPROPANOIC ACID
Molecular Weight | 1195.35 | nRot | 19 |
Heavy Atom Molecular Weight | 1100.6 | nRig | 36 |
Exact Molecular Weight | 1194.6 | nRing | 8 |
Solubility: LogS | -5.101 | nHRing | 4 |
Solubility: LogP | 6.565 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 177 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 83 | No. of Aromatic Carbocycles | 0 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 94 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 57 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 26 | No. of Arom Bond | 0 |
nHA | 25 | APOL | 178.721 |
nHD | 15 | BPOL | 111.661 |
QED | 0.213 |
Synth | 2.957 |
Natural Product Likeliness | 0.976 |
NR-PPAR-gamma | 0.983 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.976 |
Pgp-sub | 0.095 |
HIA | 0.113 |
CACO-2 | -4.96 |
MDCK | 0.0000255 |
BBB | 0 |
PPB | 0.901812 |
VDSS | 0.425 |
FU | 0.0957659 |
CYP1A2-inh | 0.678 |
CYP1A2-sub | 0.883 |
CYP2c19-inh | 0.661 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.661 |
CYP2c9-sub | 0.942 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.938 |
CYP3a4-inh | 0.203 |
CYP3a4-sub | 0.153 |
CL | 3.927 |
T12 | 0.09 |
hERG | 0.045 |
Ames | 0.321 |
ROA | 0.059 |
SkinSen | 0.384 |
Carcinogencity | 0.036 |
EI | 0.697 |
Respiratory | 0.149 |
NR-Aromatase | 0.937 |
Antiviral | Yes |
Prediction | 0.870236 |