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

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Chemoinformaics analysis of Ixoside


Physiochemical Properties
Molecular Weight 388.325 nRot 5
Heavy Atom Molecular Weight 368.165 nRig 18
Exact Molecular Weight 388.101 nRing 3
Solubility: LogS -0.799 nHRing 2
Solubility: LogP -0.633 No. of Aliphatic Rings 3
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 47 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 9 APOL 48.8779
nHD 6 BPOL 27.0081
Medicinal Chemistry Properties
QED 0.3
Synth 4.638
Natural Product Likeliness 2.557
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.039
HIA 0.953
CACO-2 -6.246
Distribution
MDCK 0.0000769
BBB 0.211
PPB 0.243664
VDSS 0.265
Metabolism
FU 0.560764
CYP1A2-inh 0.016
CYP1A2-sub 0.016
CYP2c19-inh 0.025
CYP2c19-sub 0.039
CYP2c9-inh 0.01
CYP2c9-sub 0.036
CYP2d6-inh 0.033
CYP2d6-sub 0.086
CYP3a4-inh 0.013
CYP3a4-sub 0.018
Excretion
CL 1.596
T12 0.915
Toxicity
hERG 0.024
Ames 0.047
ROA 0.021
SkinSen 0.403
Carcinogencity 0.93
EI 0.153
Respiratory 0.837
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.668854
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