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

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Chemoinformaics analysis of SEXANGULARETIN


Physiochemical Properties
Molecular Weight 316.265 nRot 2
Heavy Atom Molecular Weight 304.169 nRig 18
Exact Molecular Weight 316.058 nRing 3
Solubility: LogS -3.841 nHRing 1
Solubility: LogP 2.515 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 40.3355
nHD 4 BPOL 16.3785
Medicinal Chemistry Properties
QED 0.572
Synth 2.556
Natural Product Likeliness 1.745
NR-PPAR-gamma 0.951
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.036
Pgp-sub 0.002
HIA 0.02
CACO-2 -5.089
Distribution
MDCK 0.0000111
BBB 0.005
PPB 0.964924
VDSS 0.596
Metabolism
FU 0.0912694
CYP1A2-inh 0.947
CYP1A2-sub 0.484
CYP2c19-inh 0.108
CYP2c19-sub 0.05
CYP2c9-inh 0.696
CYP2c9-sub 0.766
CYP2d6-inh 0.46
CYP2d6-sub 0.191
CYP3a4-inh 0.37
CYP3a4-sub 0.089
Excretion
CL 6.798
T12 0.908
Toxicity
hERG 0.038
Ames 0.75
ROA 0.227
SkinSen 0.8
Carcinogencity 0.119
EI 0.906
Respiratory 0.088
NR-Aromatase 0.935
Antiviral Prediction
Antiviral Yes
Prediction 0.777464
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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