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

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Chemoinformaics analysis of Phenylbutazone


Physiochemical Properties
Molecular Weight 308.381 nRot 5
Heavy Atom Molecular Weight 288.221 nRig 18
Exact Molecular Weight 308.152 nRing 3
Solubility: LogS -3.48 nHRing 1
Solubility: LogP 3.51 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 48.8699
nHD 0 BPOL 24.0801
Medicinal Chemistry Properties
QED 0.781
Synth 2.215
Natural Product Likeliness -0.279
NR-PPAR-gamma 0.952
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.179
Pgp-sub 0
HIA 0.007
CACO-2 -4.781
Distribution
MDCK 0.0000199
BBB 0.296
PPB 0.962686
VDSS 0.344
Metabolism
FU 0.0309872
CYP1A2-inh 0.876
CYP1A2-sub 0.769
CYP2c19-inh 0.704
CYP2c19-sub 0.781
CYP2c9-inh 0.863
CYP2c9-sub 0.943
CYP2d6-inh 0.03
CYP2d6-sub 0.191
CYP3a4-inh 0.066
CYP3a4-sub 0.724
Excretion
CL 1.113
T12 0.228
Toxicity
hERG 0.019
Ames 0.018
ROA 0.025
SkinSen 0.289
Carcinogencity 0.187
EI 0.372
Respiratory 0.455
NR-Aromatase 0.808
Antiviral Prediction
Antiviral Yes
Prediction 0.64152
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