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

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Chemoinformaics analysis of xanthochymol


Physiochemical Properties
Molecular Weight 602.812 nRot 11
Heavy Atom Molecular Weight 552.412 nRig 24
Exact Molecular Weight 602.361 nRing 3
Solubility: LogS -3.77 nHRing 0
Solubility: LogP 8.057 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 94 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 44 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 101.612
nHD 3 BPOL 52.7644
Medicinal Chemistry Properties
QED 0.108
Synth 5.781
Natural Product Likeliness 2.312
NR-PPAR-gamma 0.735
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.26
Pgp-sub 0.019
HIA 0.086
CACO-2 -5.001
Distribution
MDCK 0.0000155
BBB 0.007
PPB 0.963905
VDSS 2.186
Metabolism
FU 0.0114462
CYP1A2-inh 0.014
CYP1A2-sub 0.659
CYP2c19-inh 0.745
CYP2c19-sub 0.717
CYP2c9-inh 0.733
CYP2c9-sub 0.982
CYP2d6-inh 0.581
CYP2d6-sub 0.112
CYP3a4-inh 0.92
CYP3a4-sub 0.894
Excretion
CL 17.315
T12 0.046
Toxicity
hERG 0
Ames 0.023
ROA 0.864
SkinSen 0.003
Carcinogencity 0.495
EI 0.304
Respiratory 0.935
NR-Aromatase 0.813
Antiviral Prediction
Antiviral Yes
Prediction 0.742314
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A database of all the medicinal plants having PAN India presence.
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