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

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Chemoinformaics analysis of Metoprolol acid


Physiochemical Properties
Molecular Weight 267.325 nRot 8
Heavy Atom Molecular Weight 246.157 nRig 7
Exact Molecular Weight 267.147 nRing 1
Solubility: LogS -1.163 nHRing 0
Solubility: LogP 0.848 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 41.6907
nHD 3 BPOL 24.2413
Medicinal Chemistry Properties
QED 0.656
Synth 2.364
Natural Product Likeliness -0.367
NR-PPAR-gamma 0.168
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.01
HIA 0.034
CACO-2 -5.378
Distribution
MDCK 0.0000218
BBB 0.151
PPB 0.220577
VDSS 0.545
Metabolism
FU 0.723734
CYP1A2-inh 0.059
CYP1A2-sub 0.069
CYP2c19-inh 0.045
CYP2c19-sub 0.831
CYP2c9-inh 0.007
CYP2c9-sub 0.809
CYP2d6-inh 0.062
CYP2d6-sub 0.722
CYP3a4-inh 0.007
CYP3a4-sub 0.381
Excretion
CL 12.747
T12 0.805
Toxicity
hERG 0.091
Ames 0.018
ROA 0.052
SkinSen 0.158
Carcinogencity 0.074
EI 0.01
Respiratory 0.087
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.830658
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