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

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Chemoinformaics analysis of 1,4-Cineole


Physiochemical Properties
Molecular Weight 154.253 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 8
Exact Molecular Weight 154.136 nRing 2
Solubility: LogS -2.116 nHRing 2
Solubility: LogP 2.689 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 2
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 29.5043
nHD 0 BPOL 19.7937
Medicinal Chemistry Properties
QED 0.564
Synth 4.33
Natural Product Likeliness 2.384
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -4.355
Distribution
MDCK 0.000016
BBB 0.886
PPB 0.90086
VDSS 2.34
Metabolism
FU 0.0714412
CYP1A2-inh 0.094
CYP1A2-sub 0.696
CYP2c19-inh 0.419
CYP2c19-sub 0.933
CYP2c9-inh 0.208
CYP2c9-sub 0.867
CYP2d6-inh 0.022
CYP2d6-sub 0.571
CYP3a4-inh 0.022
CYP3a4-sub 0.217
Excretion
CL 9.344
T12 0.371
Toxicity
hERG 0.026
Ames 0.008
ROA 0.058
SkinSen 0.154
Carcinogencity 0.187
EI 0.954
Respiratory 0.752
NR-Aromatase 0.013
Antiviral Prediction
Antiviral No
Prediction 0.942817
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A database of all the medicinal plants having PAN India presence.
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