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

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Chemoinformaics analysis of WYERONE-ACID


Physiochemical Properties
Molecular Weight 244.246 nRot 4
Heavy Atom Molecular Weight 232.15 nRig 10
Exact Molecular Weight 244.074 nRing 1
Solubility: LogS -3.39 nHRing 1
Solubility: LogP 3.282 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 4 No. of Arom Bond 5
nHA 3 APOL 34.5895
nHD 1 BPOL 15.5105
Medicinal Chemistry Properties
QED 0.382
Synth 3.247
Natural Product Likeliness 1.408
NR-PPAR-gamma 0.815
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.024
CACO-2 -4.539
Distribution
MDCK 0.0000143
BBB 0.019
PPB 0.990863
VDSS 0.666
Metabolism
FU 0.0118087
CYP1A2-inh 0.486
CYP1A2-sub 0.105
CYP2c19-inh 0.365
CYP2c19-sub 0.058
CYP2c9-inh 0.903
CYP2c9-sub 0.889
CYP2d6-inh 0.094
CYP2d6-sub 0.265
CYP3a4-inh 0.111
CYP3a4-sub 0.162
Excretion
CL 1.093
T12 0.845
Toxicity
hERG 0.013
Ames 0.653
ROA 0.923
SkinSen 0.958
Carcinogencity 0.884
EI 0.953
Respiratory 0.97
NR-Aromatase 0.452
Antiviral Prediction
Antiviral No
Prediction 0.570692
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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