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

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Chemoinformaics analysis of 2-Acetylfuran


Physiochemical Properties
Molecular Weight 110.112 nRot 1
Heavy Atom Molecular Weight 104.064 nRig 6
Exact Molecular Weight 110.037 nRing 1
Solubility: LogS -0.973 nHRing 1
Solubility: LogP 0.901 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 2 APOL 15.6248
nHD 0 BPOL 8.62324
Medicinal Chemistry Properties
QED 0.512
Synth 2.11
Natural Product Likeliness -0.543
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.021
HIA 0.005
CACO-2 -4.383
Distribution
MDCK 0.0000293
BBB 0.416
PPB 0.824537
VDSS 1.43
Metabolism
FU 0.391407
CYP1A2-inh 0.94
CYP1A2-sub 0.684
CYP2c19-inh 0.523
CYP2c19-sub 0.182
CYP2c9-inh 0.072
CYP2c9-sub 0.196
CYP2d6-inh 0.011
CYP2d6-sub 0.311
CYP3a4-inh 0.009
CYP3a4-sub 0.233
Excretion
CL 8.051
T12 0.844
Toxicity
hERG 0.087
Ames 0.35
ROA 0.951
SkinSen 0.118
Carcinogencity 0.887
EI 0.994
Respiratory 0.923
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.912853
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