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

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Chemoinformaics analysis of Senegin II


Physiochemical Properties
Molecular Weight 1457.57 nRot 19
Heavy Atom Molecular Weight 1352.74 nRig 66
Exact Molecular Weight 1456.65 nRing 11
Solubility: LogS -2.666 nHRing 5
Solubility: LogP 1.284 No. of Aliphatic Rings 10
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 206 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 102 No. of Aromatic Carbocycles 1
nHetero 32 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 104 No. of Saturated Hetero Cycles 5
No. of Carbon atom 70 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 32 No. of Arom Bond 6
nHA 31 APOL 211.91
nHD 16 BPOL 129.506
Medicinal Chemistry Properties
QED 0.03
Synth 7.876
Natural Product Likeliness 1.835
NR-PPAR-gamma 0.059
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 1
HIA 0.998
CACO-2 -6.589
Distribution
MDCK 0.000399727
BBB 0.189
PPB 0.682604
VDSS 0.079
Metabolism
FU 0.157253
CYP1A2-inh 0
CYP1A2-sub 0.108
CYP2c19-inh 0
CYP2c19-sub 0.074
CYP2c9-inh 0
CYP2c9-sub 0.008
CYP2d6-inh 0.007
CYP2d6-sub 0.035
CYP3a4-inh 0.092
CYP3a4-sub 0.003
Excretion
CL -0.071
T12 0.672
Toxicity
hERG 0.147
Ames 0.074
ROA 0.033
SkinSen 0.014
Carcinogencity 0.009
EI 0.004
Respiratory 0.021
NR-Aromatase 0.748
Antiviral Prediction
Antiviral Yes
Prediction 0.84383
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