Chemoinformaics analysis of (2S,3S,4S,5R,6R)-6-[[(3S,4R,4AR,6AR,6BS,8S,8AS,10S,12AS,14AR,14BR)-8,10-DIHYDROXY-4,8A-BIS(HYDROXYMETHYL)-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLIC ACID
Molecular Weight | 666.849 | nRot | 5 |
Heavy Atom Molecular Weight | 608.385 | nRig | 23 |
Exact Molecular Weight | 666.398 | nRing | 6 |
Solubility: LogS | -2.701 | nHRing | 1 |
Solubility: LogP | 2.292 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 105 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 58 | 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 | 11 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 107.616 |
nHD | 8 | BPOL | 62.526 |
QED | 0.747 |
Synth | 5.504 |
Natural Product Likeliness | 1.92 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.014 |
CACO-2 | -4.939 |
MDCK | 0.00000327 |
BBB | 0.49 |
PPB | 0.839658 |
VDSS | 1.496 |
FU | 0.138746 |
CYP1A2-inh | 0.208 |
CYP1A2-sub | 0.927 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.248 |
CYP2c9-inh | 0.05 |
CYP2c9-sub | 0.833 |
CYP2d6-inh | 0.628 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.283 |
CYP3a4-sub | 0.783 |
CL | 8.561 |
T12 | 0.691 |
hERG | 0.156 |
Ames | 0.018 |
ROA | 0.871 |
SkinSen | 0.041 |
Carcinogencity | 0.701 |
EI | 0.012 |
Respiratory | 0.972 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.817568 |