Chemoinformaics analysis of CHRYSOERIOL-7-APIOSYL-GLUCOSIDE


Molecular Weight 594.522 nRot 8
Heavy Atom Molecular Weight 564.282 nRig 29
Exact Molecular Weight 594.158 nRing 5
Solubility: LogS -3.545 nHRing 3
Solubility: LogP -0.132 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 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 77.1238
nHD 8 BPOL 41.3802
QED 0.148
Synth 4.684
Natural Product Likeliness 2.191
NR-PPAR-gamma 0.939
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.988
HIA 0.975
CACO-2 -6.3
MDCK 0.0000439
BBB 0.201
PPB 0.744785
VDSS 0.6
FU 0.170293
CYP1A2-inh 0.019
CYP1A2-sub 0.122
CYP2c19-inh 0.007
CYP2c19-sub 0.061
CYP2c9-inh 0.003
CYP2c9-sub 0.108
CYP2d6-inh 0.005
CYP2d6-sub 0.185
CYP3a4-inh 0.033
CYP3a4-sub 0.033
CL 2.25
T12 0.456
hERG 0.055
Ames 0.59
ROA 0.023
SkinSen 0.046
Carcinogencity 0.513
EI 0.006
Respiratory 0.022
NR-Aromatase 0.943
Antiviral Yes
Prediction 0.825609