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

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Chemoinformaics analysis of Aglafoline


Physiochemical Properties
Molecular Weight 492.524 nRot 6
Heavy Atom Molecular Weight 464.3 nRig 27
Exact Molecular Weight 492.178 nRing 5
Solubility: LogS -4.884 nHRing 1
Solubility: LogP 3.52 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 64 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 36 No. of Aromatic Carbocycles 3
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 8 No. of Arom Bond 18
nHA 8 APOL 71.8462
nHD 2 BPOL 37.6378
Medicinal Chemistry Properties
QED 0.506
Synth 3.915
Natural Product Likeliness 1.442
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.992
Pgp-sub 0.017
HIA 0.007
CACO-2 -5.287
Distribution
MDCK 0.0000529
BBB 0.673
PPB 0.85041
VDSS 1.444
Metabolism
FU 0.087744
CYP1A2-inh 0.055
CYP1A2-sub 0.768
CYP2c19-inh 0.756
CYP2c19-sub 0.818
CYP2c9-inh 0.722
CYP2c9-sub 0.511
CYP2d6-inh 0.101
CYP2d6-sub 0.901
CYP3a4-inh 0.957
CYP3a4-sub 0.887
Excretion
CL 9.29
T12 0.17
Toxicity
hERG 0.418
Ames 0.35
ROA 0.344
SkinSen 0.029
Carcinogencity 0.101
EI 0.014
Respiratory 0.728
NR-Aromatase 0.928
Antiviral Prediction
Antiviral Yes
Prediction 0.919585
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