Chemoinformaics analysis of (-)-Dehydrodicatechin A


Molecular Weight 576.51 nRot 1
Heavy Atom Molecular Weight 552.318 nRig 41
Exact Molecular Weight 576.127 nRing 8
Solubility: LogS -4.301 nHRing 4
Solubility: LogP 2.295 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 66 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 42 No. of Aromatic Carbocycles 3
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 12 No. of Arom Bond 18
nHA 12 APOL 75.727
nHD 7 BPOL 31.889
QED 0.208
Synth 6.239
Natural Product Likeliness 2.268
NR-PPAR-gamma 0.958
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.055
Pgp-sub 0.002
HIA 0.873
CACO-2 -6.406
MDCK 0.00000588
BBB 0.012
PPB 0.931884
VDSS 0.482
FU 0.0630567
CYP1A2-inh 0.028
CYP1A2-sub 0.881
CYP2c19-inh 0.027
CYP2c19-sub 0.062
CYP2c9-inh 0.319
CYP2c9-sub 0.436
CYP2d6-inh 0.021
CYP2d6-sub 0.219
CYP3a4-inh 0.359
CYP3a4-sub 0.762
CL 16.479
T12 0.445
hERG 0.059
Ames 0.459
ROA 0.901
SkinSen 0.961
Carcinogencity 0.251
EI 0.772
Respiratory 0.034
NR-Aromatase 0.786
Antiviral Yes
Prediction 0.798867