Chemoinformaics analysis of KAEMPFEROL-3-SOPHOROSIDE-RHAMNOSIDE


Molecular Weight 756.663 nRot 9
Heavy Atom Molecular Weight 716.343 nRig 36
Exact Molecular Weight 756.211 nRing 6
Solubility: LogS -2.343 nHRing 4
Solubility: LogP -1.65 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 93 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 2
nHetero 20 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 20 No. of Arom Bond 17
nHA 20 APOL 97.8217
nHD 12 BPOL 53.1483
QED 0.1
Synth 5.317
Natural Product Likeliness 1.736
NR-PPAR-gamma 0.882
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.981
HIA 0.984
CACO-2 -6.423
MDCK 0.000172661
BBB 0.354
PPB 0.763802
VDSS 0.504
FU 0.305945
CYP1A2-inh 0.002
CYP1A2-sub 0.009
CYP2c19-inh 0.004
CYP2c19-sub 0.051
CYP2c9-inh 0
CYP2c9-sub 0.351
CYP2d6-inh 0.001
CYP2d6-sub 0.127
CYP3a4-inh 0.007
CYP3a4-sub 0.002
CL 1.021
T12 0.34
hERG 0.015
Ames 0.477
ROA 0.05
SkinSen 0.007
Carcinogencity 0.078
EI 0.003
Respiratory 0.005
NR-Aromatase 0.951
Antiviral Yes
Prediction 0.776211