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

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Chemoinformaics analysis of STEMOTININE


Physiochemical Properties
Molecular Weight 335.4 nRot 1
Heavy Atom Molecular Weight 310.2 nRig 25
Exact Molecular Weight 335.173 nRing 5
Solubility: LogS -2.606 nHRing 5
Solubility: LogP 1.033 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 5
No. of Carbon atom 18 No. of Saturated Rings 5
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 6 APOL 51.8398
nHD 0 BPOL 33.7342
Medicinal Chemistry Properties
QED 0.679
Synth 6.638
Natural Product Likeliness 2.998
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.744
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.921
Distribution
MDCK 0.0000367
BBB 0.735
PPB 0.392914
VDSS 2.277
Metabolism
FU 0.695888
CYP1A2-inh 0.012
CYP1A2-sub 0.189
CYP2c19-inh 0.087
CYP2c19-sub 0.938
CYP2c9-inh 0.046
CYP2c9-sub 0.083
CYP2d6-inh 0.007
CYP2d6-sub 0.333
CYP3a4-inh 0.805
CYP3a4-sub 0.945
Excretion
CL 16.826
T12 0.089
Toxicity
hERG 0.017
Ames 0.018
ROA 0.057
SkinSen 0.555
Carcinogencity 0.489
EI 0.012
Respiratory 0.116
NR-Aromatase 0.009
Antiviral Prediction
Antiviral Yes
Prediction 0.752708
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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