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

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Chemoinformaics analysis of Alvaxanthone


Physiochemical Properties
Molecular Weight 396.439 nRot 4
Heavy Atom Molecular Weight 372.247 nRig 19
Exact Molecular Weight 396.157 nRing 3
Solubility: LogS -3.31 nHRing 1
Solubility: LogP 5.502 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 6 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 23 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 6 No. of Arom Bond 16
nHA 6 APOL 59.225
nHD 4 BPOL 26.681
Medicinal Chemistry Properties
QED 0.288
Synth 3.492
Natural Product Likeliness 2.5
NR-PPAR-gamma 0.971
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.9
Pgp-sub 0.01
HIA 0.265
CACO-2 -4.89
Distribution
MDCK 0.0000129
BBB 0.006
PPB 0.925338
VDSS 0.921
Metabolism
FU 0.117432
CYP1A2-inh 0.79
CYP1A2-sub 0.222
CYP2c19-inh 0.473
CYP2c19-sub 0.056
CYP2c9-inh 0.765
CYP2c9-sub 0.742
CYP2d6-inh 0.531
CYP2d6-sub 0.181
CYP3a4-inh 0.162
CYP3a4-sub 0.071
Excretion
CL 1.266
T12 0.6
Toxicity
hERG 0.003
Ames 0.539
ROA 0.116
SkinSen 0.898
Carcinogencity 0.237
EI 0.907
Respiratory 0.238
NR-Aromatase 0.941
Antiviral Prediction
Antiviral Yes
Prediction 0.519612
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