Chemoinformaics analysis of 11,13-dihydrotaraxin acid-beta-d-glucopyranosyl-ester


Molecular Weight 426.462 nRot 3
Heavy Atom Molecular Weight 396.222 nRig 22
Exact Molecular Weight 426.189 nRing 3
Solubility: LogS -2.528 nHRing 2
Solubility: LogP 0.96 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 60 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 62.2918
nHD 4 BPOL 37.0402
QED 0.361
Synth 5.169
Natural Product Likeliness 2.916
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.15
Pgp-sub 0.866
HIA 0.986
CACO-2 -5.374
MDCK 0.000111203
BBB 0.153
PPB 0.744207
VDSS 1.282
FU 0.188992
CYP1A2-inh 0.062
CYP1A2-sub 0.067
CYP2c19-inh 0.024
CYP2c19-sub 0.27
CYP2c9-inh 0.013
CYP2c9-sub 0.331
CYP2d6-inh 0.006
CYP2d6-sub 0.104
CYP3a4-inh 0.242
CYP3a4-sub 0.137
CL 4.181
T12 0.711
hERG 0.042
Ames 0.102
ROA 0.207
SkinSen 0.315
Carcinogencity 0.045
EI 0.011
Respiratory 0.261
NR-Aromatase 0.349
Antiviral Yes
Prediction 0.593303