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

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Chemoinformaics analysis of Antheraxanthin


Physiochemical Properties
Molecular Weight 584.885 nRot 10
Heavy Atom Molecular Weight 528.437 nRig 25
Exact Molecular Weight 584.423 nRing 3
Solubility: LogS -3.702 nHRing 1
Solubility: LogP 0.241 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 99 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 43 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 1
No. of Carbon atom 40 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 106.546
nHD 2 BPOL 57.9156
Medicinal Chemistry Properties
QED 0.223
Synth 4.11
Natural Product Likeliness 1.892
NR-PPAR-gamma 0.942
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.569
HIA 0.853
CACO-2 -6.539
Distribution
MDCK 0.000019
BBB 0.016
PPB 0.870532
VDSS 0.706
Metabolism
FU 0.154386
CYP1A2-inh 0.036
CYP1A2-sub 0.022
CYP2c19-inh 0.017
CYP2c19-sub 0.04
CYP2c9-inh 0.009
CYP2c9-sub 0.116
CYP2d6-inh 0.003
CYP2d6-sub 0.127
CYP3a4-inh 0.011
CYP3a4-sub 0.002
Excretion
CL 1.713
T12 0.91
Toxicity
hERG 0.027
Ames 0.178
ROA 0.035
SkinSen 0.2
Carcinogencity 0.085
EI 0.023
Respiratory 0.031
NR-Aromatase 0.733
Antiviral Prediction
Antiviral Yes
Prediction 0.645537
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