Chemoinformaics analysis of (2S,3S,4R,5R,6S)-6-[[(6AR,6BS,8AS,12AR,14BR)-4,4,6A,6B,11,11,14B-HEPTAMETHYL-8A-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYCARBONYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3-[(2S,3R,4R,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]OXY-4,5-DIHYDROXYOXANE-2-CARBOXYLIC ACID
Molecular Weight | 927.091 | nRot | 9 |
Heavy Atom Molecular Weight | 852.499 | nRig | 31 |
Exact Molecular Weight | 926.487 | nRing | 8 |
Solubility: LogS | -4.815 | nHRing | 3 |
Solubility: LogP | 3.674 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 139 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 65 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 47 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 142.269 |
nHD | 10 | BPOL | 86.3893 |
QED | 0.554 |
Synth | 5.578 |
Natural Product Likeliness | 3.746 |
NR-PPAR-gamma | 0.035 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.01 |
CACO-2 | -4.756 |
MDCK | 0.0000553 |
BBB | 0.958 |
PPB | 0.738105 |
VDSS | 2.047 |
FU | 0.0901777 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.345 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.819 |
CYP2c9-inh | 0.075 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.675 |
CYP3a4-inh | 0.114 |
CYP3a4-sub | 0.382 |
CL | 19.259 |
T12 | 0.038 |
hERG | 0.018 |
Ames | 0.045 |
ROA | 0.785 |
SkinSen | 0.044 |
Carcinogencity | 0.892 |
EI | 0.008 |
Respiratory | 0.913 |
NR-Aromatase | 0.028 |
Antiviral | Yes |
Prediction | 0.84996 |