OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Theaflavin


Physiochemical Properties
Molecular Weight 564.499 nRot 2
Heavy Atom Molecular Weight 540.307 nRig 35
Exact Molecular Weight 564.127 nRing 6
Solubility: LogS -4.651 nHRing 2
Solubility: LogP 1.666 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 65 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 4
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 23
No. of Oxygen atom 12 No. of Arom Bond 24
nHA 12 APOL 74.057
nHD 9 BPOL 28.417
Medicinal Chemistry Properties
QED 0.16
Synth 4.615
Natural Product Likeliness 1.632
NR-PPAR-gamma 0.927
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.033
Pgp-sub 0.001
HIA 0.968
CACO-2 -6.719
Distribution
MDCK 0.00000415
BBB 0.005
PPB 0.871552
VDSS 0.597
Metabolism
FU 0.120626
CYP1A2-inh 0.076
CYP1A2-sub 0.087
CYP2c19-inh 0.019
CYP2c19-sub 0.043
CYP2c9-inh 0.397
CYP2c9-sub 0.594
CYP2d6-inh 0.005
CYP2d6-sub 0.186
CYP3a4-inh 0.104
CYP3a4-sub 0.075
Excretion
CL 8.29
T12 0.67
Toxicity
hERG 0.038
Ames 0.362
ROA 0.191
SkinSen 0.963
Carcinogencity 0.016
EI 0.889
Respiratory 0.023
NR-Aromatase 0.617
Antiviral Prediction
Antiviral Yes
Prediction 0.746591
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