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

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Chemoinformaics analysis of OXOSTEPHABENINE


Physiochemical Properties
Molecular Weight 493.512 nRot 4
Heavy Atom Molecular Weight 466.296 nRig 34
Exact Molecular Weight 493.174 nRing 7
Solubility: LogS -5.033 nHRing 3
Solubility: LogP 3.073 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 63 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 36 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 70.6094
nHD 0 BPOL 40.9486
Medicinal Chemistry Properties
QED 0.601
Synth 5.887
Natural Product Likeliness 2.016
NR-PPAR-gamma 0.044
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0.004
HIA 0.004
CACO-2 -5.05
Distribution
MDCK 0.0000436
BBB 0.927
PPB 0.94954
VDSS 0.555
Metabolism
FU 0.035748
CYP1A2-inh 0.049
CYP1A2-sub 0.95
CYP2c19-inh 0.245
CYP2c19-sub 0.945
CYP2c9-inh 0.455
CYP2c9-sub 0.155
CYP2d6-inh 0.485
CYP2d6-sub 0.268
CYP3a4-inh 0.931
CYP3a4-sub 0.937
Excretion
CL 15.611
T12 0.056
Toxicity
hERG 0.011
Ames 0.27
ROA 0.757
SkinSen 0.049
Carcinogencity 0.94
EI 0.009
Respiratory 0.031
NR-Aromatase 0.85
Antiviral Prediction
Antiviral Yes
Prediction 0.903866
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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