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

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Chemoinformaics analysis of Irilone


Physiochemical Properties
Molecular Weight 298.25 nRot 1
Heavy Atom Molecular Weight 288.17 nRig 22
Exact Molecular Weight 298.048 nRing 4
Solubility: LogS -3.867 nHRing 2
Solubility: LogP 2.875 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 38.1999
nHD 2 BPOL 16.1081
Medicinal Chemistry Properties
QED 0.718
Synth 2.577
Natural Product Likeliness 1.491
NR-PPAR-gamma 0.936
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.031
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.752
Distribution
MDCK 0.0000186
BBB 0.013
PPB 0.990047
VDSS 0.5
Metabolism
FU 0.0231871
CYP1A2-inh 0.965
CYP1A2-sub 0.153
CYP2c19-inh 0.918
CYP2c19-sub 0.058
CYP2c9-inh 0.802
CYP2c9-sub 0.891
CYP2d6-inh 0.877
CYP2d6-sub 0.568
CYP3a4-inh 0.766
CYP3a4-sub 0.102
Excretion
CL 10.034
T12 0.497
Toxicity
hERG 0.044
Ames 0.128
ROA 0.537
SkinSen 0.8
Carcinogencity 0.789
EI 0.907
Respiratory 0.087
NR-Aromatase 0.194
Antiviral Prediction
Antiviral Yes
Prediction 0.758429
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