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

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Chemoinformaics analysis of 4- naphthoquinone


Physiochemical Properties
Molecular Weight 1306.35 nRot 12
Heavy Atom Molecular Weight 1221.68 nRig 18
Exact Molecular Weight 1304.46 nRing 10
Solubility: LogS -6.747 nHRing 2
Solubility: LogP 6.638 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 8
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 168 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 84 No. of Aromatic Carbocycles 6
nHetero 10 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 84 No. of Saturated Hetero Cycles 0
No. of Carbon atom 74 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 46
No. of Oxygen atom 4 No. of Arom Bond 46
nHA 8 APOL 196.799
nHD 0 BPOL 100.841
Medicinal Chemistry Properties
QED 0.309
Synth 2.93
Natural Product Likeliness -0.231
NR-PPAR-gamma 0.041
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.992
Pgp-sub 0.414
HIA 0.583
CACO-2 -4.973
Distribution
MDCK 0.0000141
BBB 0.646
PPB 0.986936
VDSS 2.526
Metabolism
FU 0.0309638
CYP1A2-inh 0.572
CYP1A2-sub 0.967
CYP2c19-inh 0.917
CYP2c19-sub 0.983
CYP2c9-inh 0.975
CYP2c9-sub 0.462
CYP2d6-inh 0.926
CYP2d6-sub 0.085
CYP3a4-inh 0.798
CYP3a4-sub 0.959
Excretion
CL 1.72
T12 0.198
Toxicity
hERG 0.612
Ames 0.096
ROA 0.541
SkinSen 0.049
Carcinogencity 0.093
EI 0.009
Respiratory 0.061
NR-Aromatase 0.739
Antiviral Prediction
Antiviral Yes
Prediction 0.705061
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