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

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Chemoinformaics analysis of Dysoxylic acid B


Physiochemical Properties
Molecular Weight 512.731 nRot 6
Heavy Atom Molecular Weight 464.347 nRig 26
Exact Molecular Weight 512.35 nRing 5
Solubility: LogS -4.925 nHRing 0
Solubility: LogP 4.227 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 89.4561
nHD 1 BPOL 52.4939
Medicinal Chemistry Properties
QED 0.311
Synth 5.284
Natural Product Likeliness 3.5
NR-PPAR-gamma 0.949
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.03
CACO-2 -5.157
Distribution
MDCK 0.0000194
BBB 0.959
PPB 0.997385
VDSS 0.675
Metabolism
FU 0.034182
CYP1A2-inh 0.006
CYP1A2-sub 0.464
CYP2c19-inh 0.017
CYP2c19-sub 0.898
CYP2c9-inh 0.158
CYP2c9-sub 0.893
CYP2d6-inh 0.004
CYP2d6-sub 0.205
CYP3a4-inh 0.235
CYP3a4-sub 0.166
Excretion
CL 4.605
T12 0.119
Toxicity
hERG 0.004
Ames 0.006
ROA 0.073
SkinSen 0.011
Carcinogencity 0.166
EI 0.064
Respiratory 0.952
NR-Aromatase 0.671
Antiviral Prediction
Antiviral Yes
Prediction 0.70165
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