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

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Chemoinformaics analysis of CIS-LUTEOXANTHIN


Physiochemical Properties
Molecular Weight 600.884 nRot 9
Heavy Atom Molecular Weight 544.436 nRig 26
Exact Molecular Weight 600.418 nRing 4
Solubility: LogS -6.088 nHRing 2
Solubility: LogP 7.556 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 1
No. of Carbon atom 40 No. of Saturated Rings 3
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 0.158
Synth 5.647
Natural Product Likeliness 2.456
NR-PPAR-gamma 0.023
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.965
HIA 0.342
CACO-2 -5.08
Distribution
MDCK 0.0000216
BBB 0.232
PPB 0.97568
VDSS 3.114
Metabolism
FU 0.0299817
CYP1A2-inh 0.009
CYP1A2-sub 0.724
CYP2c19-inh 0.234
CYP2c19-sub 0.962
CYP2c9-inh 0.225
CYP2c9-sub 0.091
CYP2d6-inh 0.065
CYP2d6-sub 0.926
CYP3a4-inh 0.401
CYP3a4-sub 0.943
Excretion
CL 1.011
T12 0.07
Toxicity
hERG 0.429
Ames 0.402
ROA 0.416
SkinSen 0.961
Carcinogencity 0.351
EI 0.092
Respiratory 0.819
NR-Aromatase 0.96
Antiviral Prediction
Antiviral Yes
Prediction 0.663867
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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