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

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Chemoinformaics analysis of ARIDANIN


Physiochemical Properties
Molecular Weight 659.905 nRot 5
Heavy Atom Molecular Weight 598.417 nRig 34
Exact Molecular Weight 659.44 nRing 6
Solubility: LogS -3.612 nHRing 1
Solubility: LogP 4.348 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 108 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 47 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 61 No. of Saturated Hetero Cycles 1
No. of Carbon atom 38 No. of Saturated Rings 5
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 7 APOL 111.65
nHD 5 BPOL 66.9736
Medicinal Chemistry Properties
QED 0.2
Synth 5.256
Natural Product Likeliness 2.826
NR-PPAR-gamma 0.801
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0
HIA 0.318
CACO-2 -5.398
Distribution
MDCK 0.0000189
BBB 0.066
PPB 0.943876
VDSS 0.703
Metabolism
FU 0.0519431
CYP1A2-inh 0
CYP1A2-sub 0.365
CYP2c19-inh 0.006
CYP2c19-sub 0.776
CYP2c9-inh 0.02
CYP2c9-sub 0.17
CYP2d6-inh 0.006
CYP2d6-sub 0.139
CYP3a4-inh 0.123
CYP3a4-sub 0.225
Excretion
CL 1.066
T12 0.03
Toxicity
hERG 0.001
Ames 0.055
ROA 0.197
SkinSen 0.005
Carcinogencity 0.027
EI 0.004
Respiratory 0.768
NR-Aromatase 0.874
Antiviral Prediction
Antiviral Yes
Prediction 0.865713
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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