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

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Chemoinformaics analysis of Artomunoxanthone


Physiochemical Properties
Molecular Weight 448.471 nRot 2
Heavy Atom Molecular Weight 424.279 nRig 28
Exact Molecular Weight 448.152 nRing 5
Solubility: LogS -4.668 nHRing 2
Solubility: LogP 5.167 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 57 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 65.037
nHD 3 BPOL 30.153
Medicinal Chemistry Properties
QED 0.352
Synth 3.676
Natural Product Likeliness 1.332
NR-PPAR-gamma 0.868
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.686
Pgp-sub 0.001
HIA 0.275
CACO-2 -4.966
Distribution
MDCK 0.0000256
BBB 0.009
PPB 0.813991
VDSS 0.891
Metabolism
FU 0.158977
CYP1A2-inh 0.329
CYP1A2-sub 0.914
CYP2c19-inh 0.219
CYP2c19-sub 0.332
CYP2c9-inh 0.797
CYP2c9-sub 0.776
CYP2d6-inh 0.046
CYP2d6-sub 0.152
CYP3a4-inh 0.108
CYP3a4-sub 0.096
Excretion
CL 2.023
T12 0.268
Toxicity
hERG 0.001
Ames 0.514
ROA 0.233
SkinSen 0.677
Carcinogencity 0.77
EI 0.073
Respiratory 0.47
NR-Aromatase 0.97
Antiviral Prediction
Antiviral Yes
Prediction 0.735424
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