Chemoinformaics analysis of 7beta-Hydroxy-8-epiiridodial glucoside


Molecular Weight 346.376 nRot 3
Heavy Atom Molecular Weight 320.168 nRig 16
Exact Molecular Weight 346.163 nRing 3
Solubility: LogS -1.065 nHRing 2
Solubility: LogP -0.378 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 50.4726
nHD 5 BPOL 31.2914
QED 0.414
Synth 5.241
Natural Product Likeliness 2.86
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.356
HIA 0.887
CACO-2 -5.486
MDCK 0.000203711
BBB 0.723
PPB 0.467239
VDSS 0.84
FU 0.485012
CYP1A2-inh 0.004
CYP1A2-sub 0.083
CYP2c19-inh 0.008
CYP2c19-sub 0.545
CYP2c9-inh 0.002
CYP2c9-sub 0.152
CYP2d6-inh 0.001
CYP2d6-sub 0.127
CYP3a4-inh 0.028
CYP3a4-sub 0.135
CL 1.857
T12 0.607
hERG 0.032
Ames 0.106
ROA 0.064
SkinSen 0.029
Carcinogencity 0.945
EI 0.006
Respiratory 0.57
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.83408