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

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Chemoinformaics analysis of (+)-erysodienone


Physiochemical Properties
Molecular Weight 313.353 nRot 2
Heavy Atom Molecular Weight 294.201 nRig 21
Exact Molecular Weight 313.131 nRing 4
Solubility: LogS -2.879 nHRing 2
Solubility: LogP 1.692 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 47.0371
nHD 1 BPOL 25.1109
Medicinal Chemistry Properties
QED 0.903
Synth 4.125
Natural Product Likeliness 1.612
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.977
Pgp-sub 0.003
HIA 0.008
CACO-2 -5.166
Distribution
MDCK 0.0000292
BBB 0.989
PPB 0.811359
VDSS 1.551
Metabolism
FU 0.117266
CYP1A2-inh 0.076
CYP1A2-sub 0.759
CYP2c19-inh 0.42
CYP2c19-sub 0.919
CYP2c9-inh 0.503
CYP2c9-sub 0.701
CYP2d6-inh 0.336
CYP2d6-sub 0.682
CYP3a4-inh 0.702
CYP3a4-sub 0.933
Excretion
CL 14.325
T12 0.788
Toxicity
hERG 0.084
Ames 0.089
ROA 0.161
SkinSen 0.046
Carcinogencity 0.935
EI 0.01
Respiratory 0.941
NR-Aromatase 0.382
Antiviral Prediction
Antiviral Yes
Prediction 0.727079
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A database of all the medicinal plants having PAN India presence.
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