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

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Chemoinformaics analysis of Armexifolin


Physiochemical Properties
Molecular Weight 262.305 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 18
Exact Molecular Weight 262.121 nRing 3
Solubility: LogS -2.44 nHRing 1
Solubility: LogP 0.952 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 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 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 40.2603
nHD 1 BPOL 21.5297
Medicinal Chemistry Properties
QED 0.533
Synth 4.88
Natural Product Likeliness 2.497
NR-PPAR-gamma 0.967
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.015
HIA 0.013
CACO-2 -4.731
Distribution
MDCK 0.0000287
BBB 0.897
PPB 0.712702
VDSS 0.538
Metabolism
FU 0.32067
CYP1A2-inh 0.03
CYP1A2-sub 0.303
CYP2c19-inh 0.024
CYP2c19-sub 0.756
CYP2c9-inh 0.032
CYP2c9-sub 0.094
CYP2d6-inh 0.003
CYP2d6-sub 0.093
CYP3a4-inh 0.059
CYP3a4-sub 0.287
Excretion
CL 8.405
T12 0.593
Toxicity
hERG 0
Ames 0.015
ROA 0.883
SkinSen 0.124
Carcinogencity 0.572
EI 0.131
Respiratory 0.981
NR-Aromatase 0.767
Antiviral Prediction
Antiviral Yes
Prediction 0.649472
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