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

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Chemoinformaics analysis of ALSOBIURONIC-ACID


Physiochemical Properties
Molecular Weight 470.738 nRot 6
Heavy Atom Molecular Weight 420.338 nRig 24
Exact Molecular Weight 470.376 nRing 5
Solubility: LogS -4.339 nHRing 0
Solubility: LogP 6.114 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 87.5156
nHD 2 BPOL 51.0284
Medicinal Chemistry Properties
QED 0.409
Synth 5.676
Natural Product Likeliness 2.989
NR-PPAR-gamma 0.957
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.023
CACO-2 -5.138
Distribution
MDCK 0.0000141
BBB 0.721
PPB 0.999452
VDSS 1.14
Metabolism
FU 0.0193194
CYP1A2-inh 0.007
CYP1A2-sub 0.388
CYP2c19-inh 0.026
CYP2c19-sub 0.926
CYP2c9-inh 0.113
CYP2c9-sub 0.755
CYP2d6-inh 0.008
CYP2d6-sub 0.531
CYP3a4-inh 0.223
CYP3a4-sub 0.168
Excretion
CL 9.605
T12 0.025
Toxicity
hERG 0.014
Ames 0.012
ROA 0.136
SkinSen 0.137
Carcinogencity 0.033
EI 0.042
Respiratory 0.909
NR-Aromatase 0.639
Antiviral Prediction
Antiviral Yes
Prediction 0.518189
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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