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

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Chemoinformaics analysis of Erysonine


Physiochemical Properties
Molecular Weight 285.343 nRot 1
Heavy Atom Molecular Weight 266.191 nRig 20
Exact Molecular Weight 285.137 nRing 4
Solubility: LogS -2.149 nHRing 2
Solubility: LogP 1.369 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 44.5651
nHD 2 BPOL 22.5069
Medicinal Chemistry Properties
QED 0.825
Synth 4.505
Natural Product Likeliness 2.842
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.034
Pgp-sub 0.992
HIA 0.051
CACO-2 -4.99
Distribution
MDCK 0.0000179
BBB 0.992
PPB 0.511479
VDSS 4.046
Metabolism
FU 0.39523
CYP1A2-inh 0.044
CYP1A2-sub 0.426
CYP2c19-inh 0.093
CYP2c19-sub 0.884
CYP2c9-inh 0.343
CYP2c9-sub 0.86
CYP2d6-inh 0.085
CYP2d6-sub 0.591
CYP3a4-inh 0.536
CYP3a4-sub 0.93
Excretion
CL 15.713
T12 0.753
Toxicity
hERG 0.343
Ames 0.45
ROA 0.151
SkinSen 0.875
Carcinogencity 0.874
EI 0.014
Respiratory 0.884
NR-Aromatase 0.336
Antiviral Prediction
Antiviral Yes
Prediction 0.71067
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A database of all the medicinal plants having PAN India presence.
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