Chemoinformaics analysis of Isoswertisin 5-O-glucoside


Molecular Weight 608.549 nRot 7
Heavy Atom Molecular Weight 576.293 nRig 30
Exact Molecular Weight 608.174 nRing 5
Solubility: LogS -3.573 nHRing 3
Solubility: LogP -0.715 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 15 No. of Arom Bond 17
nHA 15 APOL 80.1274
nHD 9 BPOL 41.6506
QED 0.139
Synth 4.707
Natural Product Likeliness 1.728
NR-PPAR-gamma 0.605
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.986
HIA 0.974
CACO-2 -6.337
MDCK 0.000123242
BBB 0.437
PPB 0.599346
VDSS 0.655
FU 0.272185
CYP1A2-inh 0.006
CYP1A2-sub 0.03
CYP2c19-inh 0.003
CYP2c19-sub 0.104
CYP2c9-inh 0
CYP2c9-sub 0.489
CYP2d6-inh 0.001
CYP2d6-sub 0.156
CYP3a4-inh 0.005
CYP3a4-sub 0.005
CL 1.422
T12 0.269
hERG 0.017
Ames 0.598
ROA 0.081
SkinSen 0.008
Carcinogencity 0.182
EI 0.004
Respiratory 0.012
NR-Aromatase 0.946
Antiviral Yes
Prediction 0.857149