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

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Chemoinformaics analysis of IRISOLONE


Physiochemical Properties
Molecular Weight 312.277 nRot 2
Heavy Atom Molecular Weight 300.181 nRig 22
Exact Molecular Weight 312.063 nRing 4
Solubility: LogS -3.763 nHRing 2
Solubility: LogP 2.854 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 41.2035
nHD 1 BPOL 19.8505
Medicinal Chemistry Properties
QED 0.784
Synth 2.532
Natural Product Likeliness 1.422
NR-PPAR-gamma 0.619
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.049
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.608
Distribution
MDCK 0.0000267
BBB 0.02
PPB 0.971064
VDSS 0.506
Metabolism
FU 0.0393632
CYP1A2-inh 0.956
CYP1A2-sub 0.291
CYP2c19-inh 0.961
CYP2c19-sub 0.065
CYP2c9-inh 0.813
CYP2c9-sub 0.925
CYP2d6-inh 0.892
CYP2d6-sub 0.864
CYP3a4-inh 0.856
CYP3a4-sub 0.136
Excretion
CL 9.2
T12 0.376
Toxicity
hERG 0.069
Ames 0.113
ROA 0.271
SkinSen 0.606
Carcinogencity 0.784
EI 0.866
Respiratory 0.129
NR-Aromatase 0.482
Antiviral Prediction
Antiviral Yes
Prediction 0.780874
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A database of all the medicinal plants having PAN India presence.
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