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

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Chemoinformaics analysis of Donaxaridine


Physiochemical Properties
Molecular Weight 206.245 nRot 3
Heavy Atom Molecular Weight 192.133 nRig 11
Exact Molecular Weight 206.106 nRing 2
Solubility: LogS -2.101 nHRing 1
Solubility: LogP 0.391 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 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 11 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 31.5091
nHD 3 BPOL 16.0529
Medicinal Chemistry Properties
QED 0.672
Synth 3.023
Natural Product Likeliness 1.005
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.006
HIA 0.008
CACO-2 -5.107
Distribution
MDCK 0.0000206
BBB 0.875
PPB 0.113287
VDSS 2.229
Metabolism
FU 0.814181
CYP1A2-inh 0.023
CYP1A2-sub 0.389
CYP2c19-inh 0.025
CYP2c19-sub 0.681
CYP2c9-inh 0.013
CYP2c9-sub 0.347
CYP2d6-inh 0.007
CYP2d6-sub 0.337
CYP3a4-inh 0.016
CYP3a4-sub 0.858
Excretion
CL 4.716
T12 0.452
Toxicity
hERG 0.056
Ames 0.407
ROA 0.207
SkinSen 0.426
Carcinogencity 0.053
EI 0.01
Respiratory 0.412
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.687077
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