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

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Chemoinformaics analysis of Thionin


Physiochemical Properties
Molecular Weight 263.753 nRot 0
Heavy Atom Molecular Weight 253.673 nRig 17
Exact Molecular Weight 263.028 nRing 3
Solubility: LogS -3 nHRing 1
Solubility: LogP 0.533 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 14
No. of Oxygen atom 0 No. of Arom Bond 15
nHA 3 APOL 35.0879
nHD 2 BPOL 12.4921
Medicinal Chemistry Properties
QED 0.457
Synth 2.595
Natural Product Likeliness -1.208
NR-PPAR-gamma 0.948
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.992
HIA 0.007
CACO-2 -4.859
Distribution
MDCK 0.0000136
BBB 0.824
PPB 0.687784
VDSS 1.177
Metabolism
FU 0.195438
CYP1A2-inh 0.989
CYP1A2-sub 0.67
CYP2c19-inh 0.604
CYP2c19-sub 0.08
CYP2c9-inh 0.507
CYP2c9-sub 0.074
CYP2d6-inh 0.918
CYP2d6-sub 0.873
CYP3a4-inh 0.822
CYP3a4-sub 0.141
Excretion
CL 2.398
T12 0.219
Toxicity
hERG 0.109
Ames 0.951
ROA 0.771
SkinSen 0.582
Carcinogencity 0.855
EI 0.901
Respiratory 0.918
NR-Aromatase 0.889
Antiviral Prediction
Antiviral No
Prediction 0.594736
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