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

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Chemoinformaics analysis of Okanin


Physiochemical Properties
Molecular Weight 288.255 nRot 3
Heavy Atom Molecular Weight 276.159 nRig 20
Exact Molecular Weight 288.063 nRing 2
Solubility: LogS -3.98 nHRing 0
Solubility: LogP 6.348 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 37.8635
nHD 5 BPOL 12.9065
Medicinal Chemistry Properties
QED 0.513
Synth 3.595
Natural Product Likeliness 1.959
NR-PPAR-gamma 0.907
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.779
Pgp-sub 0.432
HIA 0.071
CACO-2 -4.872
Distribution
MDCK 0.0000122
BBB 0.005
PPB 0.896997
VDSS 1.171
Metabolism
FU 0.115717
CYP1A2-inh 0.242
CYP1A2-sub 0.833
CYP2c19-inh 0.95
CYP2c19-sub 0.21
CYP2c9-inh 0.921
CYP2c9-sub 0.949
CYP2d6-inh 0.619
CYP2d6-sub 0.568
CYP3a4-inh 0.312
CYP3a4-sub 0.227
Excretion
CL 15.907
T12 0.234
Toxicity
hERG 0.022
Ames 0.023
ROA 0.659
SkinSen 0.933
Carcinogencity 0.073
EI 0.385
Respiratory 0.868
NR-Aromatase 0.768
Antiviral Prediction
Antiviral Yes
Prediction 0.781085
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