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

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Chemoinformaics analysis of RETICULAXANTHIN


Physiochemical Properties
Molecular Weight 472.713 nRot 10
Heavy Atom Molecular Weight 428.361 nRig 16
Exact Molecular Weight 472.334 nRing 1
Solubility: LogS -6.678 nHRing 0
Solubility: LogP 7.6 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 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 86.0529
nHD 1 BPOL 45.0091
Medicinal Chemistry Properties
QED 0.255
Synth 4.215
Natural Product Likeliness 1.792
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0.828
HIA 0.035
CACO-2 -5.43
Distribution
MDCK 0.0000234
BBB 0.005
PPB 0.981025
VDSS 4.212
Metabolism
FU 0.0353448
CYP1A2-inh 0.065
CYP1A2-sub 0.669
CYP2c19-inh 0.048
CYP2c19-sub 0.971
CYP2c9-inh 0.029
CYP2c9-sub 0.372
CYP2d6-inh 0.347
CYP2d6-sub 0.969
CYP3a4-inh 0.006
CYP3a4-sub 0.916
Excretion
CL 0.382
T12 0.607
Toxicity
hERG 0.506
Ames 0.373
ROA 0.162
SkinSen 0.99
Carcinogencity 0.052
EI 0.091
Respiratory 0.624
NR-Aromatase 0.166
Antiviral Prediction
Antiviral No
Prediction 0.572565
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A database of all the medicinal plants having PAN India presence.
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