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

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Chemoinformaics analysis of Aeginetolide


Physiochemical Properties
Molecular Weight 198.262 nRot 0
Heavy Atom Molecular Weight 180.118 nRig 11
Exact Molecular Weight 198.126 nRing 2
Solubility: LogS -3.208 nHRing 1
Solubility: LogP 1.828 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 32 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 11 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 32.7783
nHD 1 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.602
Synth 4.148
Natural Product Likeliness 2.866
NR-PPAR-gamma 0.1
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.733
Distribution
MDCK 0.0000312
BBB 0.884
PPB 0.610527
VDSS 0.915
Metabolism
FU 0.626935
CYP1A2-inh 0.084
CYP1A2-sub 0.627
CYP2c19-inh 0.436
CYP2c19-sub 0.871
CYP2c9-inh 0.143
CYP2c9-sub 0.201
CYP2d6-inh 0.007
CYP2d6-sub 0.306
CYP3a4-inh 0.115
CYP3a4-sub 0.425
Excretion
CL 6.756
T12 0.693
Toxicity
hERG 0.023
Ames 0.011
ROA 0.063
SkinSen 0.301
Carcinogencity 0.588
EI 0.673
Respiratory 0.388
NR-Aromatase 0.709
Antiviral Prediction
Antiviral No
Prediction 0.673418
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