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

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Chemoinformaics analysis of 8-Epiinuviscolide


Physiochemical Properties
Molecular Weight 248.322 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 18
Exact Molecular Weight 248.141 nRing 3
Solubility: LogS -3.475 nHRing 1
Solubility: LogP 2.13 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 40.7919
nHD 1 BPOL 22.6681
Medicinal Chemistry Properties
QED 0.406
Synth 4.588
Natural Product Likeliness 3.645
NR-PPAR-gamma 0.017
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.014
CACO-2 -4.607
Distribution
MDCK 0.0000201
BBB 0.036
PPB 0.688301
VDSS 0.916
Metabolism
FU 0.323781
CYP1A2-inh 0.218
CYP1A2-sub 0.225
CYP2c19-inh 0.128
CYP2c19-sub 0.584
CYP2c9-inh 0.269
CYP2c9-sub 0.203
CYP2d6-inh 0.016
CYP2d6-sub 0.165
CYP3a4-inh 0.204
CYP3a4-sub 0.281
Excretion
CL 6.715
T12 0.412
Toxicity
hERG 0.023
Ames 0.106
ROA 0.488
SkinSen 0.472
Carcinogencity 0.772
EI 0.766
Respiratory 0.944
NR-Aromatase 0.869
Antiviral Prediction
Antiviral Yes
Prediction 0.857191
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