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

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Chemoinformaics analysis of XANTHOXOTIN


Physiochemical Properties
Molecular Weight 271.272 nRot 2
Heavy Atom Molecular Weight 258.168 nRig 17
Exact Molecular Weight 271.084 nRing 3
Solubility: LogS -3.465 nHRing 1
Solubility: LogP 2.192 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 4 APOL 38.0263
nHD 2 BPOL 17.9517
Medicinal Chemistry Properties
QED 0.702
Synth 2.205
Natural Product Likeliness 0.896
NR-PPAR-gamma 0.776
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.056
Pgp-sub 0.002
HIA 0.021
CACO-2 -4.972
Distribution
MDCK 0.0000141
BBB 0.219
PPB 0.872928
VDSS 0.662
Metabolism
FU 0.121268
CYP1A2-inh 0.971
CYP1A2-sub 0.975
CYP2c19-inh 0.444
CYP2c19-sub 0.578
CYP2c9-inh 0.521
CYP2c9-sub 0.909
CYP2d6-inh 0.576
CYP2d6-sub 0.857
CYP3a4-inh 0.47
CYP3a4-sub 0.282
Excretion
CL 2.397
T12 0.635
Toxicity
hERG 0.033
Ames 0.704
ROA 0.452
SkinSen 0.923
Carcinogencity 0.362
EI 0.957
Respiratory 0.952
NR-Aromatase 0.512
Antiviral Prediction
Antiviral Yes
Prediction 0.715144
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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