Chemoinformaics analysis of (1R,2S,4AR,6AR,6AS,6BR,8AR,9R,10R,11R,12AR,14BS)-2,10,11-TRIHYDROXY-1,2,6A,6B,9,12A-HEXAMETHYL-9-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYCARBONYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID
Molecular Weight | 680.832 | nRot | 4 |
Heavy Atom Molecular Weight | 624.384 | nRig | 34 |
Exact Molecular Weight | 680.377 | nRing | 6 |
Solubility: LogS | -3.18 | nHRing | 1 |
Solubility: LogP | 1.57 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 104 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 107.084 |
nHD | 8 | BPOL | 61.3876 |
QED | 0.157 |
Synth | 5.723 |
Natural Product Likeliness | 2.935 |
NR-PPAR-gamma | 0.857 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0.025 |
HIA | 0.962 |
CACO-2 | -5.934 |
MDCK | 0.000190718 |
BBB | 0.103 |
PPB | 0.827224 |
VDSS | 0.369 |
FU | 0.121603 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.512 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.653 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.091 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.088 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.046 |
CL | 1.327 |
T12 | 0.059 |
hERG | 0.001 |
Ames | 0.057 |
ROA | 0.401 |
SkinSen | 0.001 |
Carcinogencity | 0.034 |
EI | 0.004 |
Respiratory | 0.046 |
NR-Aromatase | 0.873 |
Antiviral | Yes |
Prediction | 0.808769 |