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

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Chemoinformaics analysis of Senegin IV


Physiochemical Properties
Molecular Weight 1719.83 nRot 22
Heavy Atom Molecular Weight 1596.85 nRig 78
Exact Molecular Weight 1718.76 nRing 13
Solubility: LogS -2.884 nHRing 7
Solubility: LogP 0.741 No. of Aliphatic Rings 12
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 242 No. of Aliphatic Hetero Cycles 7
No. of Heavy Atom 120 No. of Aromatic Carbocycles 1
nHetero 39 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 122 No. of Saturated Hetero Cycles 7
No. of Carbon atom 81 No. of Saturated Rings 11
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 39 No. of Arom Bond 6
nHA 38 APOL 247.897
nHD 20 BPOL 152.771
Medicinal Chemistry Properties
QED 0.023
Synth 7.71
Natural Product Likeliness 1.536
NR-PPAR-gamma 0.051
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 1
HIA 1
CACO-2 -6.72
Distribution
MDCK 0.00131933
BBB 0.154
PPB 0.656881
VDSS -0.324
Metabolism
FU 0.177635
CYP1A2-inh 0
CYP1A2-sub 0.031
CYP2c19-inh 0.001
CYP2c19-sub 0.057
CYP2c9-inh 0
CYP2c9-sub 0.003
CYP2d6-inh 0.007
CYP2d6-sub 0.021
CYP3a4-inh 0.069
CYP3a4-sub 0
Excretion
CL -1.317
T12 0.662
Toxicity
hERG 0.168
Ames 0.054
ROA 0.092
SkinSen 0.022
Carcinogencity 0.005
EI 0.004
Respiratory 0.031
NR-Aromatase 0.739
Antiviral Prediction
Antiviral Yes
Prediction 0.84213
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