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

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Chemoinformaics analysis of Treflorine


Physiochemical Properties
Molecular Weight 750.242 nRot 3
Heavy Atom Molecular Weight 701.858 nRig 42
Exact Molecular Weight 749.293 nRing 5
Solubility: LogS -4.203 nHRing 4
Solubility: LogP 2.37 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 100 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 52 No. of Aromatic Carbocycles 1
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 3
No. of Carbon atom 36 No. of Saturated Rings 3
No. of Nitrogen atom 3 No. of Arom Atom 6
No. of Oxygen atom 12 No. of Arom Bond 6
nHA 12 APOL 107.23
nHD 4 BPOL 65.4019
Medicinal Chemistry Properties
QED 0.261
Synth 7.498
Natural Product Likeliness 2.007
NR-PPAR-gamma 0.149
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.997
Pgp-sub 0.995
HIA 0.275
CACO-2 -5.274
Distribution
MDCK 0.0000211
BBB 0.288
PPB 0.876141
VDSS 0.654
Metabolism
FU 0.046264
CYP1A2-inh 0.001
CYP1A2-sub 0.118
CYP2c19-inh 0.015
CYP2c19-sub 0.738
CYP2c9-inh 0.011
CYP2c9-sub 0.018
CYP2d6-inh 0
CYP2d6-sub 0.086
CYP3a4-inh 0.392
CYP3a4-sub 0.921
Excretion
CL 6.425
T12 0.086
Toxicity
hERG 0.207
Ames 0.016
ROA 0.807
SkinSen 0.065
Carcinogencity 0.023
EI 0.002
Respiratory 0.098
NR-Aromatase 0.047
Antiviral Prediction
Antiviral Yes
Prediction 0.867779
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A database of all the medicinal plants having PAN India presence.
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