Chemoinformaics analysis of demethylisoalangiside


Molecular Weight 491.493 nRot 4
Heavy Atom Molecular Weight 462.261 nRig 29
Exact Molecular Weight 491.179 nRing 5
Solubility: LogS -1.851 nHRing 4
Solubility: LogP 0.245 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 35 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 2
No. of Carbon atom 24 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 10 APOL 68.537
nHD 6 BPOL 36.879
QED 0.236
Synth 4.884
Natural Product Likeliness 2.48
NR-PPAR-gamma 0.004
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.987
HIA 0.922
CACO-2 -6.097
MDCK 0.0000333
BBB 0.245
PPB 0.677626
VDSS 0.818
FU 0.388835
CYP1A2-inh 0.02
CYP1A2-sub 0.041
CYP2c19-inh 0.028
CYP2c19-sub 0.075
CYP2c9-inh 0.007
CYP2c9-sub 0.467
CYP2d6-inh 0.01
CYP2d6-sub 0.151
CYP3a4-inh 0.031
CYP3a4-sub 0.095
CL 1.286
T12 0.805
hERG 0.07
Ames 0.728
ROA 0.317
SkinSen 0.283
Carcinogencity 0.936
EI 0.011
Respiratory 0.912
NR-Aromatase 0.021
Antiviral Yes
Prediction 0.8118