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

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Chemoinformaics analysis of 2-OXOPOMOLIC-ACID


Physiochemical Properties
Molecular Weight 486.693 nRot 1
Heavy Atom Molecular Weight 440.325 nRig 28
Exact Molecular Weight 486.335 nRing 5
Solubility: LogS -4.138 nHRing 0
Solubility: LogP 4.451 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 84.7825
nHD 3 BPOL 47.8835
Medicinal Chemistry Properties
QED 0.432
Synth 5.061
Natural Product Likeliness 3.225
NR-PPAR-gamma 0.845
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 0
HIA 0.036
CACO-2 -5.408
Distribution
MDCK 0.000021
BBB 0.952
PPB 0.932212
VDSS 0.75
Metabolism
FU 0.0501707
CYP1A2-inh 0.002
CYP1A2-sub 0.578
CYP2c19-inh 0.01
CYP2c19-sub 0.917
CYP2c9-inh 0.114
CYP2c9-sub 0.499
CYP2d6-inh 0.004
CYP2d6-sub 0.175
CYP3a4-inh 0.102
CYP3a4-sub 0.193
Excretion
CL 2.089
T12 0.051
Toxicity
hERG 0
Ames 0.039
ROA 0.53
SkinSen 0.013
Carcinogencity 0.024
EI 0.218
Respiratory 0.982
NR-Aromatase 0.892
Antiviral Prediction
Antiviral Yes
Prediction 0.653268
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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