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

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Chemoinformaics analysis of SETARIN


Physiochemical Properties
Molecular Weight 202.209 nRot 2
Heavy Atom Molecular Weight 192.129 nRig 13
Exact Molecular Weight 202.063 nRing 2
Solubility: LogS -2.642 nHRing 1
Solubility: LogP 2.332 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 11
nHA 3 APOL 29.1139
nHD 0 BPOL 14.3721
Medicinal Chemistry Properties
QED 0.555
Synth 2.321
Natural Product Likeliness 0.611
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.055
HIA 0.005
CACO-2 -4.765
Distribution
MDCK 0.0000208
BBB 0.13
PPB 0.764784
VDSS 1.086
Metabolism
FU 0.403324
CYP1A2-inh 0.979
CYP1A2-sub 0.872
CYP2c19-inh 0.603
CYP2c19-sub 0.244
CYP2c9-inh 0.28
CYP2c9-sub 0.742
CYP2d6-inh 0.026
CYP2d6-sub 0.793
CYP3a4-inh 0.035
CYP3a4-sub 0.268
Excretion
CL 10.468
T12 0.73
Toxicity
hERG 0.023
Ames 0.082
ROA 0.16
SkinSen 0.648
Carcinogencity 0.861
EI 0.988
Respiratory 0.318
NR-Aromatase 0.099
Antiviral Prediction
Antiviral No
Prediction 0.670656
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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