Chemoinformaics analysis of Myricetin 3-O-rhamnoside


Molecular Weight 464.379 nRot 3
Heavy Atom Molecular Weight 444.219 nRig 24
Exact Molecular Weight 464.095 nRing 4
Solubility: LogS -4.243 nHRing 2
Solubility: LogP 1.137 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 12 APOL 58.0299
nHD 8 BPOL 26.1401
QED 0.244
Synth 4.149
Natural Product Likeliness 2.192
NR-PPAR-gamma 0.873
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.027
Pgp-sub 0.978
HIA 0.582
CACO-2 -6.36
MDCK 0.00000763
BBB 0.008
PPB 0.896162
VDSS 0.876
FU 0.148645
CYP1A2-inh 0.33
CYP1A2-sub 0.073
CYP2c19-inh 0.024
CYP2c19-sub 0.046
CYP2c9-inh 0.222
CYP2c9-sub 0.261
CYP2d6-inh 0.086
CYP2d6-sub 0.149
CYP3a4-inh 0.089
CYP3a4-sub 0.007
CL 5.033
T12 0.894
hERG 0.036
Ames 0.738
ROA 0.059
SkinSen 0.943
Carcinogencity 0.022
EI 0.848
Respiratory 0.073
NR-Aromatase 0.835
Antiviral Yes
Prediction 0.823815