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

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Chemoinformaics analysis of Teucroxide


Physiochemical Properties
Molecular Weight 378.421 nRot 2
Heavy Atom Molecular Weight 352.213 nRig 25
Exact Molecular Weight 378.168 nRing 5
Solubility: LogS -3.297 nHRing 3
Solubility: LogP 0.733 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 7 No. of Arom Bond 5
nHA 7 APOL 56.3506
nHD 3 BPOL 32.1594
Medicinal Chemistry Properties
QED 0.663
Synth 6.052
Natural Product Likeliness 3.247
NR-PPAR-gamma 0.901
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.012
Pgp-sub 0.996
HIA 0.025
CACO-2 -5.499
Distribution
MDCK 0.0000929
BBB 0.813
PPB 0.836509
VDSS 1.134
Metabolism
FU 0.280486
CYP1A2-inh 0.012
CYP1A2-sub 0.222
CYP2c19-inh 0.023
CYP2c19-sub 0.712
CYP2c9-inh 0.069
CYP2c9-sub 0.053
CYP2d6-inh 0.003
CYP2d6-sub 0.138
CYP3a4-inh 0.614
CYP3a4-sub 0.423
Excretion
CL 5.314
T12 0.759
Toxicity
hERG 0.063
Ames 0.045
ROA 0.951
SkinSen 0.202
Carcinogencity 0.703
EI 0.134
Respiratory 0.964
NR-Aromatase 0.654
Antiviral Prediction
Antiviral No
Prediction 0.545882
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