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

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Chemoinformaics analysis of arbortristoside C


Physiochemical Properties
Molecular Weight 552.529 nRot 7
Heavy Atom Molecular Weight 520.273 nRig 25
Exact Molecular Weight 552.184 nRing 4
Solubility: LogS -1.403 nHRing 2
Solubility: LogP 0.006 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 1
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 13 No. of Arom Bond 6
nHA 13 APOL 75.1834
nHD 6 BPOL 42.5186
Medicinal Chemistry Properties
QED 0.174
Synth 4.909
Natural Product Likeliness 2.127
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.797
HIA 0.981
CACO-2 -6.127
Distribution
MDCK 0.000148718
BBB 0.573
PPB 0.590208
VDSS 0.364
Metabolism
FU 0.300007
CYP1A2-inh 0.012
CYP1A2-sub 0.046
CYP2c19-inh 0.019
CYP2c19-sub 0.312
CYP2c9-inh 0.003
CYP2c9-sub 0.363
CYP2d6-inh 0.003
CYP2d6-sub 0.135
CYP3a4-inh 0.021
CYP3a4-sub 0.164
Excretion
CL 1.433
T12 0.523
Toxicity
hERG 0.054
Ames 0.193
ROA 0.27
SkinSen 0.027
Carcinogencity 0.607
EI 0.005
Respiratory 0.498
NR-Aromatase 0.013
Antiviral Prediction
Antiviral Yes
Prediction 0.868758
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