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

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Chemoinformaics analysis of Iriskumaonin


Physiochemical Properties
Molecular Weight 342.303 nRot 3
Heavy Atom Molecular Weight 328.191 nRig 22
Exact Molecular Weight 342.074 nRing 4
Solubility: LogS -3.931 nHRing 2
Solubility: LogP 2.747 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 45.0091
nHD 1 BPOL 23.5929
Medicinal Chemistry Properties
QED 0.783
Synth 2.611
Natural Product Likeliness 1.415
NR-PPAR-gamma 0.592
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.315
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.659
Distribution
MDCK 0.0000367
BBB 0.02
PPB 0.934372
VDSS 0.575
Metabolism
FU 0.0837545
CYP1A2-inh 0.912
CYP1A2-sub 0.725
CYP2c19-inh 0.954
CYP2c19-sub 0.071
CYP2c9-inh 0.853
CYP2c9-sub 0.91
CYP2d6-inh 0.849
CYP2d6-sub 0.889
CYP3a4-inh 0.847
CYP3a4-sub 0.173
Excretion
CL 7.591
T12 0.355
Toxicity
hERG 0.068
Ames 0.1
ROA 0.193
SkinSen 0.587
Carcinogencity 0.659
EI 0.755
Respiratory 0.334
NR-Aromatase 0.539
Antiviral Prediction
Antiviral Yes
Prediction 0.867211
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