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

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Chemoinformaics analysis of irisquinone


Physiochemical Properties
Molecular Weight 295.338 nRot 0
Heavy Atom Molecular Weight 278.202 nRig 24
Exact Molecular Weight 295.121 nRing 5
Solubility: LogS -2.67 nHRing 2
Solubility: LogP 2.257 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 4 APOL 44.9015
nHD 1 BPOL 22.2365
Medicinal Chemistry Properties
QED 0.811
Synth 3.474
Natural Product Likeliness 1.699
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.032
Pgp-sub 0.452
HIA 0.003
CACO-2 -4.594
Distribution
MDCK 0.0000283
BBB 0.989
PPB 0.855079
VDSS 3.405
Metabolism
FU 0.132021
CYP1A2-inh 0.749
CYP1A2-sub 0.753
CYP2c19-inh 0.235
CYP2c19-sub 0.928
CYP2c9-inh 0.034
CYP2c9-sub 0.576
CYP2d6-inh 0.928
CYP2d6-sub 0.897
CYP3a4-inh 0.607
CYP3a4-sub 0.858
Excretion
CL 11.758
T12 0.143
Toxicity
hERG 0.246
Ames 0.923
ROA 0.681
SkinSen 0.126
Carcinogencity 0.574
EI 0.009
Respiratory 0.647
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.80235
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