Chemoinformaics analysis of 3,4,5,7-tetrahydroxyflavan-3-ol


Molecular Weight 290.271 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 17
Exact Molecular Weight 290.079 nRing 3
Solubility: LogS -2.9 nHRing 1
Solubility: LogP 1.822 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 39.1971
nHD 5 BPOL 15.7809
QED 0.5
Synth 3.517
Natural Product Likeliness 1.504
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.003
HIA 0.015
CACO-2 -5.405
MDCK 0.00000563
BBB 0.054
PPB 0.825727
VDSS 3.34
FU 0.117492
CYP1A2-inh 0.106
CYP1A2-sub 0.081
CYP2c19-inh 0.047
CYP2c19-sub 0.345
CYP2c9-inh 0.15
CYP2c9-sub 0.819
CYP2d6-inh 0.28
CYP2d6-sub 0.306
CYP3a4-inh 0.019
CYP3a4-sub 0.203
CL 5.284
T12 0.535
hERG 0.036
Ames 0.374
ROA 0.41
SkinSen 0.555
Carcinogencity 0.022
EI 0.16
Respiratory 0.182
NR-Aromatase 0.044
Antiviral Yes
Prediction 0.873646