Chemoinformaics analysis of 5-methoxy-8-o-beta-d-glucosyl-oxypsoralen


Molecular Weight 394.332 nRot 4
Heavy Atom Molecular Weight 376.188 nRig 22
Exact Molecular Weight 394.09 nRing 4
Solubility: LogS -2.984 nHRing 3
Solubility: LogP -0.189 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 10 No. of Arom Bond 15
nHA 10 APOL 50.0823
nHD 4 BPOL 27.6057
QED 0.435
Synth 4.036
Natural Product Likeliness 2.016
NR-PPAR-gamma 0.177
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.774
HIA 0.684
CACO-2 -5.857
MDCK 0.0000594
BBB 0.531
PPB 0.657495
VDSS 0.985
FU 0.236684
CYP1A2-inh 0.044
CYP1A2-sub 0.278
CYP2c19-inh 0.015
CYP2c19-sub 0.257
CYP2c9-inh 0.005
CYP2c9-sub 0.201
CYP2d6-inh 0.012
CYP2d6-sub 0.193
CYP3a4-inh 0.028
CYP3a4-sub 0.032
CL 4.77
T12 0.46
hERG 0.016
Ames 0.358
ROA 0.508
SkinSen 0.042
Carcinogencity 0.766
EI 0.008
Respiratory 0.061
NR-Aromatase 0.759
Antiviral Yes
Prediction 0.855164