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

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Chemoinformaics analysis of AMARALIN


Physiochemical Properties
Molecular Weight 264.321 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 19
Exact Molecular Weight 264.136 nRing 4
Solubility: LogS -2.735 nHRing 2
Solubility: LogP 1.408 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 41.5939
nHD 1 BPOL 24.4041
Medicinal Chemistry Properties
QED 0.407
Synth 5.037
Natural Product Likeliness 3.726
NR-PPAR-gamma 0.683
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.147
CACO-2 -4.864
Distribution
MDCK 0.0000212
BBB 0.915
PPB 0.710354
VDSS 0.881
Metabolism
FU 0.323988
CYP1A2-inh 0.031
CYP1A2-sub 0.234
CYP2c19-inh 0.019
CYP2c19-sub 0.605
CYP2c9-inh 0.059
CYP2c9-sub 0.144
CYP2d6-inh 0.004
CYP2d6-sub 0.411
CYP3a4-inh 0.069
CYP3a4-sub 0.304
Excretion
CL 17.689
T12 0.107
Toxicity
hERG 0.021
Ames 0.036
ROA 0.802
SkinSen 0.127
Carcinogencity 0.184
EI 0.016
Respiratory 0.936
NR-Aromatase 0.039
Antiviral Prediction
Antiviral Yes
Prediction 0.738575
OSADHI

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

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