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

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Chemoinformaics analysis of Fraxinellonone


Physiochemical Properties
Molecular Weight 246.262 nRot 1
Heavy Atom Molecular Weight 232.15 nRig 17
Exact Molecular Weight 246.089 nRing 3
Solubility: LogS -3.7 nHRing 2
Solubility: LogP 1.898 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 32 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 4 No. of Arom Bond 5
nHA 4 APOL 35.9231
nHD 0 BPOL 19.2529
Medicinal Chemistry Properties
QED 0.714
Synth 3.892
Natural Product Likeliness 2.716
NR-PPAR-gamma 0.036
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.114
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.696
Distribution
MDCK 0.0000236
BBB 0.018
PPB 0.917129
VDSS 1.732
Metabolism
FU 0.105902
CYP1A2-inh 0.84
CYP1A2-sub 0.729
CYP2c19-inh 0.934
CYP2c19-sub 0.448
CYP2c9-inh 0.796
CYP2c9-sub 0.113
CYP2d6-inh 0.562
CYP2d6-sub 0.246
CYP3a4-inh 0.571
CYP3a4-sub 0.25
Excretion
CL 9.066
T12 0.663
Toxicity
hERG 0.022
Ames 0.398
ROA 0.933
SkinSen 0.086
Carcinogencity 0.876
EI 0.858
Respiratory 0.916
NR-Aromatase 0.323
Antiviral Prediction
Antiviral No
Prediction 0.650699
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