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

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Chemoinformaics analysis of ALOE-EMODIN-DIMER


Physiochemical Properties
Molecular Weight 538.464 nRot 3
Heavy Atom Molecular Weight 520.32 nRig 34
Exact Molecular Weight 538.09 nRing 6
Solubility: LogS -4.239 nHRing 0
Solubility: LogP 6.153 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 4
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 10 No. of Arom Bond 24
nHA 10 APOL 70.1223
nHD 6 BPOL 21.5297
Medicinal Chemistry Properties
QED 0.084
Synth 3.413
Natural Product Likeliness 0.795
NR-PPAR-gamma 0.221
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0
HIA 1
CACO-2 -6.394
Distribution
MDCK 0.00000469
BBB 0
PPB 0.922925
VDSS 0.278
Metabolism
FU 0.203344
CYP1A2-inh 0.597
CYP1A2-sub 0.069
CYP2c19-inh 0.024
CYP2c19-sub 0.04
CYP2c9-inh 0.675
CYP2c9-sub 0.13
CYP2d6-inh 0.001
CYP2d6-sub 0.12
CYP3a4-inh 0.024
CYP3a4-sub 0.005
Excretion
CL 1.591
T12 0.37
Toxicity
hERG 0
Ames 0.297
ROA 0.003
SkinSen 0.945
Carcinogencity 0.184
EI 0.926
Respiratory 0.084
NR-Aromatase 0.881
Antiviral Prediction
Antiviral Yes
Prediction 0.745836
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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