Chemoinformaics analysis of Erythrodiol-3-caffeate


Molecular Weight 604.872 nRot 4
Heavy Atom Molecular Weight 548.424 nRig 34
Exact Molecular Weight 604.413 nRing 6
Solubility: LogS -5.387 nHRing 0
Solubility: LogP 8.02 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 100 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 44 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 106.48
nHD 3 BPOL 58.7836
QED 0.138
Synth 4.905
Natural Product Likeliness 2.827
NR-PPAR-gamma 0.946
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.69
Pgp-sub 0
HIA 0.007
CACO-2 -5.18
MDCK 0.0000208
BBB 0.189
PPB 1.00535
VDSS 1.433
FU 0.026363
CYP1A2-inh 0.053
CYP1A2-sub 0.158
CYP2c19-inh 0.194
CYP2c19-sub 0.455
CYP2c9-inh 0.185
CYP2c9-sub 0.933
CYP2d6-inh 0.709
CYP2d6-sub 0.802
CYP3a4-inh 0.544
CYP3a4-sub 0.532
CL 6.809
T12 0.122
hERG 0.301
Ames 0.006
ROA 0.05
SkinSen 0.738
Carcinogencity 0.034
EI 0.226
Respiratory 0.964
NR-Aromatase 0.69
Antiviral Yes
Prediction 0.859319