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

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Chemoinformaics analysis of toxyloxanthone B


Physiochemical Properties
Molecular Weight 326.304 nRot 0
Heavy Atom Molecular Weight 312.192 nRig 22
Exact Molecular Weight 326.079 nRing 4
Solubility: LogS -3.855 nHRing 2
Solubility: LogP 3.909 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 44.2071
nHD 3 BPOL 18.3849
Medicinal Chemistry Properties
QED 0.548
Synth 3.114
Natural Product Likeliness 2.526
NR-PPAR-gamma 0.974
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.007
HIA 0.08
CACO-2 -4.902
Distribution
MDCK 0.0000149
BBB 0.007
PPB 0.97037
VDSS 0.616
Metabolism
FU 0.0689807
CYP1A2-inh 0.957
CYP1A2-sub 0.512
CYP2c19-inh 0.185
CYP2c19-sub 0.058
CYP2c9-inh 0.77
CYP2c9-sub 0.931
CYP2d6-inh 0.685
CYP2d6-sub 0.267
CYP3a4-inh 0.402
CYP3a4-sub 0.091
Excretion
CL 3.01
T12 0.665
Toxicity
hERG 0.018
Ames 0.416
ROA 0.234
SkinSen 0.736
Carcinogencity 0.482
EI 0.895
Respiratory 0.375
NR-Aromatase 0.86
Antiviral Prediction
Antiviral Yes
Prediction 0.65345
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