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

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Chemoinformaics analysis of Duroquinone


Physiochemical Properties
Molecular Weight 164.204 nRot 0
Heavy Atom Molecular Weight 152.108 nRig 8
Exact Molecular Weight 164.084 nRing 1
Solubility: LogS -2.162 nHRing 0
Solubility: LogP 2.374 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 26.3055
nHD 0 BPOL 13.7745
Medicinal Chemistry Properties
QED 0.549
Synth 3.653
Natural Product Likeliness 0.615
NR-PPAR-gamma 0.956
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.007
CACO-2 -4.963
Distribution
MDCK 0.0000117
BBB 0.105
PPB 0.940686
VDSS 0.865
Metabolism
FU 0.0543453
CYP1A2-inh 0.926
CYP1A2-sub 0.839
CYP2c19-inh 0.047
CYP2c19-sub 0.463
CYP2c9-inh 0.049
CYP2c9-sub 0.545
CYP2d6-inh 0.049
CYP2d6-sub 0.327
CYP3a4-inh 0.027
CYP3a4-sub 0.18
Excretion
CL 13.528
T12 0.816
Toxicity
hERG 0.004
Ames 0.243
ROA 0.618
SkinSen 0.868
Carcinogencity 0.412
EI 0.936
Respiratory 0.815
NR-Aromatase 0.386
Antiviral Prediction
Antiviral No
Prediction 0.917731
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