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

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Chemoinformaics analysis of Etamiphylline


Physiochemical Properties
Molecular Weight 279.344 nRot 5
Heavy Atom Molecular Weight 258.176 nRig 12
Exact Molecular Weight 279.17 nRing 2
Solubility: LogS -0.193 nHRing 2
Solubility: LogP 0.642 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 5 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 7 APOL 42.8167
nHD 0 BPOL 30.7833
Medicinal Chemistry Properties
QED 0.759
Synth 2.411
Natural Product Likeliness -1.598
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.021
Pgp-sub 0.964
HIA 0.024
CACO-2 -4.779
Distribution
MDCK 0.0000122
BBB 0.949
PPB 0.512654
VDSS 1.808
Metabolism
FU 0.537251
CYP1A2-inh 0.058
CYP1A2-sub 0.84
CYP2c19-inh 0.025
CYP2c19-sub 0.481
CYP2c9-inh 0.007
CYP2c9-sub 0.376
CYP2d6-inh 0.036
CYP2d6-sub 0.338
CYP3a4-inh 0.007
CYP3a4-sub 0.757
Excretion
CL 2.425
T12 0.784
Toxicity
hERG 0.054
Ames 0.477
ROA 0.187
SkinSen 0.037
Carcinogencity 0.093
EI 0.028
Respiratory 0.566
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.710416
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