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

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Chemoinformaics analysis of Acetoacetanilide


Physiochemical Properties
Molecular Weight 177.203 nRot 3
Heavy Atom Molecular Weight 166.115 nRig 8
Exact Molecular Weight 177.079 nRing 1
Solubility: LogS -1.693 nHRing 0
Solubility: LogP 0.831 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 26.7387
nHD 1 BPOL 13.3413
Medicinal Chemistry Properties
QED 0.713
Synth 1.497
Natural Product Likeliness -1.023
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.645
HIA 0.008
CACO-2 -4.519
Distribution
MDCK 0.0000431
BBB 0.976
PPB 0.356823
VDSS 0.702
Metabolism
FU 0.563938
CYP1A2-inh 0.307
CYP1A2-sub 0.295
CYP2c19-inh 0.289
CYP2c19-sub 0.691
CYP2c9-inh 0.133
CYP2c9-sub 0.545
CYP2d6-inh 0.013
CYP2d6-sub 0.334
CYP3a4-inh 0.02
CYP3a4-sub 0.396
Excretion
CL 10.47
T12 0.867
Toxicity
hERG 0.153
Ames 0.112
ROA 0.052
SkinSen 0.93
Carcinogencity 0.056
EI 0.932
Respiratory 0.756
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.89488
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