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

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Chemoinformaics analysis of KHELLINONE


Physiochemical Properties
Molecular Weight 236.223 nRot 3
Heavy Atom Molecular Weight 224.127 nRig 11
Exact Molecular Weight 236.068 nRing 2
Solubility: LogS -3.19 nHRing 1
Solubility: LogP 2.368 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 5 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 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 9
No. of Oxygen atom 5 No. of Arom Bond 10
nHA 5 APOL 32.0515
nHD 1 BPOL 18.1145
Medicinal Chemistry Properties
QED 0.828
Synth 2.547
Natural Product Likeliness 1.511
NR-PPAR-gamma 0.641
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.018
Pgp-sub 0.001
HIA 0.024
CACO-2 -4.881
Distribution
MDCK 0.0000205
BBB 0.111
PPB 0.873346
VDSS 0.885
Metabolism
FU 0.129617
CYP1A2-inh 0.946
CYP1A2-sub 0.929
CYP2c19-inh 0.453
CYP2c19-sub 0.661
CYP2c9-inh 0.502
CYP2c9-sub 0.797
CYP2d6-inh 0.501
CYP2d6-sub 0.44
CYP3a4-inh 0.535
CYP3a4-sub 0.347
Excretion
CL 8.964
T12 0.748
Toxicity
hERG 0.085
Ames 0.071
ROA 0.902
SkinSen 0.59
Carcinogencity 0.587
EI 0.663
Respiratory 0.507
NR-Aromatase 0.303
Antiviral Prediction
Antiviral Yes
Prediction 0.597434
OSADHI

A database of all the medicinal plants having PAN India presence.
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