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

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Chemoinformaics analysis of Eryvarin O


Physiochemical Properties
Molecular Weight 352.386 nRot 4
Heavy Atom Molecular Weight 332.226 nRig 19
Exact Molecular Weight 352.131 nRing 3
Solubility: LogS -3.546 nHRing 1
Solubility: LogP 4.739 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 52.4159
nHD 2 BPOL 24.4041
Medicinal Chemistry Properties
QED 0.538
Synth 2.64
Natural Product Likeliness 1.376
NR-PPAR-gamma 0.896
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.03
Pgp-sub 0.161
HIA 0.006
CACO-2 -4.75
Distribution
MDCK 0.0000152
BBB 0.01
PPB 0.975068
VDSS 0.478
Metabolism
FU 0.0298059
CYP1A2-inh 0.945
CYP1A2-sub 0.667
CYP2c19-inh 0.957
CYP2c19-sub 0.066
CYP2c9-inh 0.845
CYP2c9-sub 0.952
CYP2d6-inh 0.871
CYP2d6-sub 0.886
CYP3a4-inh 0.714
CYP3a4-sub 0.152
Excretion
CL 9.858
T12 0.285
Toxicity
hERG 0.035
Ames 0.021
ROA 0.116
SkinSen 0.834
Carcinogencity 0.105
EI 0.402
Respiratory 0.116
NR-Aromatase 0.831
Antiviral Prediction
Antiviral Yes
Prediction 0.854665
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