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

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Chemoinformaics analysis of Zanthoamide A


Physiochemical Properties
Molecular Weight 321.417 nRot 10
Heavy Atom Molecular Weight 294.201 nRig 6
Exact Molecular Weight 321.194 nRing 0
Solubility: LogS -1.484 nHRing 0
Solubility: LogP 0.486 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 52.3714
nHD 3 BPOL 29.3926
Medicinal Chemistry Properties
QED 0.452
Synth 3.072
Natural Product Likeliness 1.326
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.966
Pgp-sub 0.002
HIA 0.025
CACO-2 -4.602
Distribution
MDCK 0.0000275
BBB 0.97
PPB 0.81655
VDSS 0.481
Metabolism
FU 0.152412
CYP1A2-inh 0.009
CYP1A2-sub 0.074
CYP2c19-inh 0.05
CYP2c19-sub 0.085
CYP2c9-inh 0.098
CYP2c9-sub 0.258
CYP2d6-inh 0.003
CYP2d6-sub 0.133
CYP3a4-inh 0.027
CYP3a4-sub 0.294
Excretion
CL 4.017
T12 0.798
Toxicity
hERG 0.027
Ames 0.188
ROA 0.169
SkinSen 0.978
Carcinogencity 0.909
EI 0.046
Respiratory 0.805
NR-Aromatase 0.047
Antiviral Prediction
Antiviral Yes
Prediction 0.759028
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