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

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Chemoinformaics analysis of Aurantio-obtusin


Physiochemical Properties
Molecular Weight 330.292 nRot 2
Heavy Atom Molecular Weight 316.18 nRig 18
Exact Molecular Weight 330.074 nRing 3
Solubility: LogS -3.973 nHRing 0
Solubility: LogP 3.078 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 43.3391
nHD 3 BPOL 19.2529
Medicinal Chemistry Properties
QED 0.657
Synth 2.695
Natural Product Likeliness 1.629
NR-PPAR-gamma 0.811
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.891
Pgp-sub 0.002
HIA 0.194
CACO-2 -5.238
Distribution
MDCK 0.0000105
BBB 0.007
PPB 0.978417
VDSS 0.409
Metabolism
FU 0.0505403
CYP1A2-inh 0.712
CYP1A2-sub 0.957
CYP2c19-inh 0.033
CYP2c19-sub 0.084
CYP2c9-inh 0.538
CYP2c9-sub 0.239
CYP2d6-inh 0.026
CYP2d6-sub 0.169
CYP3a4-inh 0.357
CYP3a4-sub 0.212
Excretion
CL 7.987
T12 0.412
Toxicity
hERG 0.049
Ames 0.713
ROA 0.129
SkinSen 0.546
Carcinogencity 0.095
EI 0.927
Respiratory 0.129
NR-Aromatase 0.69
Antiviral Prediction
Antiviral Yes
Prediction 0.830884
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