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

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Chemoinformaics analysis of Vulgaxanthin-I


Physiochemical Properties
Molecular Weight 339.304 nRot 8
Heavy Atom Molecular Weight 322.168 nRig 10
Exact Molecular Weight 339.107 nRing 1
Solubility: LogS -1.456 nHRing 1
Solubility: LogP -1.387 No. of Aliphatic Rings 1
Acid Count 3 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 6 APOL 43.6295
nHD 5 BPOL 21.6665
Medicinal Chemistry Properties
QED 0.283
Synth 3.692
Natural Product Likeliness 0.49
NR-PPAR-gamma 0.026
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.637
HIA 0.229
CACO-2 -6.152
Distribution
MDCK 0.00201757
BBB 0.324
PPB 0.332533
VDSS 0.384
Metabolism
FU 0.692256
CYP1A2-inh 0.004
CYP1A2-sub 0.021
CYP2c19-inh 0.019
CYP2c19-sub 0.029
CYP2c9-inh 0.008
CYP2c9-sub 0.095
CYP2d6-inh 0.016
CYP2d6-sub 0.086
CYP3a4-inh 0.021
CYP3a4-sub 0.002
Excretion
CL 1.805
T12 0.698
Toxicity
hERG 0.017
Ames 0.004
ROA 0.001
SkinSen 0.065
Carcinogencity 0.006
EI 0.022
Respiratory 0.819
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.810778
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