Chemoinformaics analysis of (+)-Catechin-3-O-Alpha-L-Rhamnopyranoside


Molecular Weight 436.413 nRot 3
Heavy Atom Molecular Weight 412.221 nRig 23
Exact Molecular Weight 436.137 nRing 4
Solubility: LogS -3.353 nHRing 2
Solubility: LogP 0.133 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 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 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 10 APOL 59.093
nHD 7 BPOL 29.285
QED 0.334
Synth 4.307
Natural Product Likeliness 2.43
NR-PPAR-gamma 0.795
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.074
HIA 0.764
CACO-2 -6.41
MDCK 0.000006
BBB 0.071
PPB 0.915053
VDSS 0.65
FU 0.115618
CYP1A2-inh 0.016
CYP1A2-sub 0.072
CYP2c19-inh 0.023
CYP2c19-sub 0.063
CYP2c9-inh 0.013
CYP2c9-sub 0.707
CYP2d6-inh 0.039
CYP2d6-sub 0.239
CYP3a4-inh 0.049
CYP3a4-sub 0.125
CL 8.131
T12 0.627
hERG 0.012
Ames 0.614
ROA 0.221
SkinSen 0.705
Carcinogencity 0.15
EI 0.094
Respiratory 0.048
NR-Aromatase 0.868
Antiviral Yes
Prediction 0.770609