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

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Chemoinformaics analysis of CYCLEANEONINE


Physiochemical Properties
Molecular Weight 622.762 nRot 3
Heavy Atom Molecular Weight 580.426 nRig 43
Exact Molecular Weight 622.304 nRing 10
Solubility: LogS -3.694 nHRing 6
Solubility: LogP 5.327 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 88 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 46 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 6 No. of Arom Bond 24
nHA 8 APOL 98.4773
nHD 1 BPOL 54.2347
Medicinal Chemistry Properties
QED 0.273
Synth 5.917
Natural Product Likeliness 1.483
NR-PPAR-gamma 0.017
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.175
HIA 0.005
CACO-2 -5.137
Distribution
MDCK 0.0000196
BBB 0.223
PPB 0.910826
VDSS 1.02
Metabolism
FU 0.0736143
CYP1A2-inh 0.039
CYP1A2-sub 0.967
CYP2c19-inh 0.059
CYP2c19-sub 0.977
CYP2c9-inh 0.041
CYP2c9-sub 0.45
CYP2d6-inh 0.019
CYP2d6-sub 0.946
CYP3a4-inh 0.062
CYP3a4-sub 0.959
Excretion
CL 9.081
T12 0.226
Toxicity
hERG 0.964
Ames 0.088
ROA 0.143
SkinSen 0.751
Carcinogencity 0.028
EI 0.003
Respiratory 0.362
NR-Aromatase 0.574
Antiviral Prediction
Antiviral Yes
Prediction 0.778453
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

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  • Aromatic–Aromatic Interactions Database (A2ID)
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