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

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Chemoinformaics analysis of Echimidine


Physiochemical Properties
Molecular Weight 397.468 nRot 7
Heavy Atom Molecular Weight 366.22 nRig 12
Exact Molecular Weight 397.21 nRing 2
Solubility: LogS -1.642 nHRing 2
Solubility: LogP 1.218 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 8 APOL 60.7846
nHD 3 BPOL 38.0174
Medicinal Chemistry Properties
QED 0.319
Synth 4.582
Natural Product Likeliness 2.235
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.376
Pgp-sub 0.028
HIA 0.068
CACO-2 -4.869
Distribution
MDCK 0.0000591
BBB 0.173
PPB 0.363939
VDSS 1.212
Metabolism
FU 0.553469
CYP1A2-inh 0.044
CYP1A2-sub 0.084
CYP2c19-inh 0.045
CYP2c19-sub 0.575
CYP2c9-inh 0.031
CYP2c9-sub 0.085
CYP2d6-inh 0.068
CYP2d6-sub 0.158
CYP3a4-inh 0.083
CYP3a4-sub 0.32
Excretion
CL 3.33
T12 0.865
Toxicity
hERG 0.016
Ames 0.053
ROA 0.158
SkinSen 0.095
Carcinogencity 0.965
EI 0.016
Respiratory 0.882
NR-Aromatase 0.044
Antiviral Prediction
Antiviral Yes
Prediction 0.635222
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A database of all the medicinal plants having PAN India presence.
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