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

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Chemoinformaics analysis of Zanthoxyphylline


Physiochemical Properties
Molecular Weight 340.443 nRot 3
Heavy Atom Molecular Weight 314.235 nRig 20
Exact Molecular Weight 340.191 nRing 4
Solubility: LogS 0.476 nHRing 1
Solubility: LogP 0.744 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 55.9126
nHD 0 BPOL 33.5714
Medicinal Chemistry Properties
QED 0.799
Synth 3.339
Natural Product Likeliness 1.656
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.999
HIA 0.878
CACO-2 -5.391
Distribution
MDCK 0.0000267
BBB 0.21
PPB 0.629461
VDSS 2.359
Metabolism
FU 0.359521
CYP1A2-inh 0.09
CYP1A2-sub 0.975
CYP2c19-inh 0.026
CYP2c19-sub 0.885
CYP2c9-inh 0.001
CYP2c9-sub 0.712
CYP2d6-inh 0.031
CYP2d6-sub 0.949
CYP3a4-inh 0.048
CYP3a4-sub 0.907
Excretion
CL 4.046
T12 0.733
Toxicity
hERG 0.126
Ames 0.268
ROA 0.942
SkinSen 0.037
Carcinogencity 0.033
EI 0.019
Respiratory 0.899
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.735233
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