Chemoinformaics analysis of 4-(ALPHA-RHAMNOPYRANOSYL)ELLAGIC ACID


Molecular Weight 448.336 nRot 2
Heavy Atom Molecular Weight 432.208 nRig 27
Exact Molecular Weight 448.064 nRing 5
Solubility: LogS -4.186 nHRing 3
Solubility: LogP -0.33 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 19
nHA 12 APOL 53.6927
nHD 6 BPOL 24.7313
QED 0.134
Synth 4.328
Natural Product Likeliness 1.989
NR-PPAR-gamma 0.886
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.996
HIA 0.826
CACO-2 -6.265
MDCK 0.0000251
BBB 0.012
PPB 0.73187
VDSS 0.92
FU 0.262304
CYP1A2-inh 0.072
CYP1A2-sub 0.114
CYP2c19-inh 0.012
CYP2c19-sub 0.06
CYP2c9-inh 0.017
CYP2c9-sub 0.216
CYP2d6-inh 0.005
CYP2d6-sub 0.137
CYP3a4-inh 0.016
CYP3a4-sub 0.007
CL 2.152
T12 0.606
hERG 0.004
Ames 0.318
ROA 0.045
SkinSen 0.271
Carcinogencity 0.199
EI 0.017
Respiratory 0.029
NR-Aromatase 0.773
Antiviral Yes
Prediction 0.711019