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

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Chemoinformaics analysis of Cowaxanthone


Physiochemical Properties
Molecular Weight 410.466 nRot 6
Heavy Atom Molecular Weight 384.258 nRig 19
Exact Molecular Weight 410.173 nRing 3
Solubility: LogS -2.718 nHRing 1
Solubility: LogP 6.139 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 6 No. of Arom Bond 16
nHA 6 APOL 62.2286
nHD 3 BPOL 30.4234
Medicinal Chemistry Properties
QED 0.376
Synth 2.945
Natural Product Likeliness 1.976
NR-PPAR-gamma 0.97
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.829
Pgp-sub 0.542
HIA 0.173
CACO-2 -4.83
Distribution
MDCK 0.000012
BBB 0.003
PPB 0.858503
VDSS 0.934
Metabolism
FU 0.147589
CYP1A2-inh 0.771
CYP1A2-sub 0.499
CYP2c19-inh 0.9
CYP2c19-sub 0.067
CYP2c9-inh 0.867
CYP2c9-sub 0.923
CYP2d6-inh 0.779
CYP2d6-sub 0.404
CYP3a4-inh 0.241
CYP3a4-sub 0.095
Excretion
CL 6.444
T12 0.435
Toxicity
hERG 0.009
Ames 0.441
ROA 0.095
SkinSen 0.934
Carcinogencity 0.279
EI 0.82
Respiratory 0.317
NR-Aromatase 0.83
Antiviral Prediction
Antiviral Yes
Prediction 0.548892
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