Chemoinformaics analysis of TERT-O-BETA-D-GLUCOPYRANOSYL-(R)-HERACLENOL


Molecular Weight 466.439 nRot 7
Heavy Atom Molecular Weight 440.231 nRig 22
Exact Molecular Weight 466.148 nRing 4
Solubility: LogS -2.722 nHRing 3
Solubility: LogP -0.169 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 11 No. of Arom Bond 15
nHA 11 APOL 62.8986
nHD 5 BPOL 35.6314
QED 0.294
Synth 4.499
Natural Product Likeliness 1.96
NR-PPAR-gamma 0.513
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.965
HIA 0.901
CACO-2 -5.729
MDCK 0.000143135
BBB 0.346
PPB 0.693959
VDSS 0.751
FU 0.218228
CYP1A2-inh 0.026
CYP1A2-sub 0.06
CYP2c19-inh 0.015
CYP2c19-sub 0.094
CYP2c9-inh 0.005
CYP2c9-sub 0.12
CYP2d6-inh 0.009
CYP2d6-sub 0.187
CYP3a4-inh 0.008
CYP3a4-sub 0.038
CL 5.122
T12 0.364
hERG 0.043
Ames 0.488
ROA 0.171
SkinSen 0.038
Carcinogencity 0.797
EI 0.005
Respiratory 0.033
NR-Aromatase 0.882
Antiviral Yes
Prediction 0.948757