Chemoinformaics analysis of (2S,3S,4S,5R,6R)-6-[[(3S,4AR,6AR,6BS,8AS,12AS,14AR,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]-3,4-DIHYDROXY-5-[(2S,3R,4S,5R)-3,4,5-TRIHYDROXYOXAN-2-YL]OXYOXANE-2-CARBOXYLIC ACID
Molecular Weight | 927.091 | nRot | 8 |
Heavy Atom Molecular Weight | 852.499 | nRig | 1 |
Exact Molecular Weight | 926.487 | nRing | 8 |
Solubility: LogS | -1.059 | nHRing | 3 |
Solubility: LogP | 1.823 | 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 | 0.606 |
Synth | 2.348 |
Natural Product Likeliness | 0.762 |
NR-PPAR-gamma | 0.036 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.005 |
HIA | 0.008 |
CACO-2 | -4.577 |
MDCK | 0.0000695 |
BBB | 0.974 |
PPB | 0.692868 |
VDSS | 0.369 |
FU | 0.342376 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.447 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.452 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.876 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.238 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.057 |
CL | 5.594 |
T12 | 0.812 |
hERG | 0.009 |
Ames | 0.005 |
ROA | 0.274 |
SkinSen | 0.208 |
Carcinogencity | 0.052 |
EI | 0.992 |
Respiratory | 0.123 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.84996 |