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

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Chemoinformaics analysis of BETA-CHACONINE


Physiochemical Properties
Molecular Weight 705.93 nRot 5
Heavy Atom Molecular Weight 642.426 nRig 41
Exact Molecular Weight 705.445 nRing 8
Solubility: LogS -3.893 nHRing 4
Solubility: LogP 3.228 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 113 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 50 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 63 No. of Saturated Hetero Cycles 4
No. of Carbon atom 39 No. of Saturated Rings 7
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 11 APOL 116.258
nHD 6 BPOL 71.856
Medicinal Chemistry Properties
QED 0.233
Synth 5.778
Natural Product Likeliness 2.487
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.007
HIA 0.867
CACO-2 -5.222
Distribution
MDCK 0.0000763
BBB 0.033
PPB 0.931549
VDSS 0.745
Metabolism
FU 0.0625831
CYP1A2-inh 0
CYP1A2-sub 0.067
CYP2c19-inh 0.001
CYP2c19-sub 0.756
CYP2c9-inh 0
CYP2c9-sub 0.085
CYP2d6-inh 0.017
CYP2d6-sub 0.763
CYP3a4-inh 0.005
CYP3a4-sub 0.64
Excretion
CL 1.18
T12 0.027
Toxicity
hERG 0.02
Ames 0.115
ROA 0.892
SkinSen 0.003
Carcinogencity 0.114
EI 0.002
Respiratory 0.905
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.848384
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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