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

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Chemoinformaics analysis of 15-CIS-VIOLAXANTHIN


Physiochemical Properties
Molecular Weight 600.884 nRot 10
Heavy Atom Molecular Weight 544.436 nRig 25
Exact Molecular Weight 600.418 nRing 4
Solubility: LogS -6.54 nHRing 2
Solubility: LogP 7.973 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 100 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 2
No. of Carbon atom 40 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 107.348
nHD 2 BPOL 59.6516
Medicinal Chemistry Properties
QED 0.194
Synth 5.425
Natural Product Likeliness 1.534
NR-PPAR-gamma 0.026
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.932
HIA 0.679
CACO-2 -5.144
Distribution
MDCK 0.0000193
BBB 0.174
PPB 0.974292
VDSS 2.8
Metabolism
FU 0.0294053
CYP1A2-inh 0.007
CYP1A2-sub 0.646
CYP2c19-inh 0.208
CYP2c19-sub 0.947
CYP2c9-inh 0.537
CYP2c9-sub 0.053
CYP2d6-inh 0.073
CYP2d6-sub 0.924
CYP3a4-inh 0.772
CYP3a4-sub 0.96
Excretion
CL 5.061
T12 0.248
Toxicity
hERG 0.757
Ames 0.225
ROA 0.366
SkinSen 0.981
Carcinogencity 0.906
EI 0.038
Respiratory 0.699
NR-Aromatase 0.94
Antiviral Prediction
Antiviral Yes
Prediction 0.788498
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A database of all the medicinal plants having PAN India presence.
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