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

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Chemoinformaics analysis of SINACTINE


Physiochemical Properties
Molecular Weight 339.391 nRot 2
Heavy Atom Molecular Weight 318.223 nRig 25
Exact Molecular Weight 339.147 nRing 5
Solubility: LogS -2.497 nHRing 3
Solubility: LogP 2.925 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 51.7107
nHD 0 BPOL 29.7213
Medicinal Chemistry Properties
QED 0.841
Synth 2.998
Natural Product Likeliness 1.012
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.177
Pgp-sub 0.662
HIA 0.001
CACO-2 -5.049
Distribution
MDCK 0.0000287
BBB 0.985
PPB 0.953475
VDSS 1.268
Metabolism
FU 0.0295889
CYP1A2-inh 0.813
CYP1A2-sub 0.939
CYP2c19-inh 0.764
CYP2c19-sub 0.919
CYP2c9-inh 0.023
CYP2c9-sub 0.746
CYP2d6-inh 0.975
CYP2d6-sub 0.935
CYP3a4-inh 0.935
CYP3a4-sub 0.918
Excretion
CL 15.601
T12 0.455
Toxicity
hERG 0.15
Ames 0.335
ROA 0.589
SkinSen 0.216
Carcinogencity 0.878
EI 0.012
Respiratory 0.926
NR-Aromatase 0.204
Antiviral Prediction
Antiviral Yes
Prediction 0.624737
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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