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

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Chemoinformaics analysis of ISORABAICHROMONE


Physiochemical Properties
Molecular Weight 572.563 nRot 8
Heavy Atom Molecular Weight 540.307 nRig 26
Exact Molecular Weight 572.189 nRing 4
Solubility: LogS -3.824 nHRing 2
Solubility: LogP 1.802 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 12 APOL 79.3914
nHD 6 BPOL 40.7826
Medicinal Chemistry Properties
QED 0.128
Synth 4.495
Natural Product Likeliness 2.018
NR-PPAR-gamma 0.972
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.992
HIA 0.939
CACO-2 -6.159
Distribution
MDCK 0.0000347
BBB 0.251
PPB 0.8759
VDSS 0.794
Metabolism
FU 0.103601
CYP1A2-inh 0.031
CYP1A2-sub 0.121
CYP2c19-inh 0.034
CYP2c19-sub 0.142
CYP2c9-inh 0.134
CYP2c9-sub 0.804
CYP2d6-inh 0.022
CYP2d6-sub 0.23
CYP3a4-inh 0.095
CYP3a4-sub 0.157
Excretion
CL 7.848
T12 0.696
Toxicity
hERG 0.035
Ames 0.616
ROA 0.262
SkinSen 0.164
Carcinogencity 0.077
EI 0.006
Respiratory 0.05
NR-Aromatase 0.918
Antiviral Prediction
Antiviral Yes
Prediction 0.893078
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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