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

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Chemoinformaics analysis of AVENALUMIC-ACID


Physiochemical Properties
Molecular Weight 190.198 nRot 3
Heavy Atom Molecular Weight 180.118 nRig 9
Exact Molecular Weight 190.063 nRing 1
Solubility: LogS -1.89 nHRing 0
Solubility: LogP 2.47 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 2 APOL 27.4439
nHD 2 BPOL 10.9001
Medicinal Chemistry Properties
QED 0.566
Synth 2.202
Natural Product Likeliness 1.189
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.014
HIA 0.008
CACO-2 -4.787
Distribution
MDCK 0.0000149
BBB 0.323
PPB 0.929742
VDSS 0.319
Metabolism
FU 0.0504582
CYP1A2-inh 0.077
CYP1A2-sub 0.054
CYP2c19-inh 0.058
CYP2c19-sub 0.051
CYP2c9-inh 0.317
CYP2c9-sub 0.657
CYP2d6-inh 0.011
CYP2d6-sub 0.236
CYP3a4-inh 0.028
CYP3a4-sub 0.079
Excretion
CL 3.652
T12 0.917
Toxicity
hERG 0.074
Ames 0.611
ROA 0.938
SkinSen 0.964
Carcinogencity 0.43
EI 0.967
Respiratory 0.955
NR-Aromatase 0.051
Antiviral Prediction
Antiviral No
Prediction 0.677931
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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