Chemoinformaics analysis of MYRICETIN-3-RHAMNOSIDE


Molecular Weight 464.379 nRot 3
Heavy Atom Molecular Weight 444.219 nRig 24
Exact Molecular Weight 464.095 nRing 4
Solubility: LogS -3.962 nHRing 2
Solubility: LogP 0.438 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 0.957
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.584
HIA 0.698
CACO-2 -6.267
MDCK 0.00000664
BBB 0.009
PPB 0.877125
VDSS 0.903
FU 0.14295
CYP1A2-inh 0.079
CYP1A2-sub 0.063
CYP2c19-inh 0.014
CYP2c19-sub 0.046
CYP2c9-inh 0.031
CYP2c9-sub 0.218
CYP2d6-inh 0.038
CYP2d6-sub 0.164
CYP3a4-inh 0.043
CYP3a4-sub 0.011
CL 5.262
T12 0.873
hERG 0.015
Ames 0.728
ROA 0.063
SkinSen 0.603
Carcinogencity 0.034
EI 0.171
Respiratory 0.047
NR-Aromatase 0.889
Antiviral Yes
Prediction 0.823815