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

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Chemoinformaics analysis of 2-Hexylfuran


Physiochemical Properties
Molecular Weight 152.237 nRot 5
Heavy Atom Molecular Weight 136.109 nRig 26
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -3.741 nHRing 1
Solubility: LogP 2.11 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 1 APOL 28.1707
nHD 0 BPOL 17.7873
Medicinal Chemistry Properties
QED 0.85
Synth 4.072
Natural Product Likeliness 1.489
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.083
Pgp-sub 0.334
HIA 0.003
CACO-2 -4.796
Distribution
MDCK 0.0000283
BBB 0.994
PPB 0.774078
VDSS 2.364
Metabolism
FU 0.182021
CYP1A2-inh 0.156
CYP1A2-sub 0.877
CYP2c19-inh 0.571
CYP2c19-sub 0.946
CYP2c9-inh 0.111
CYP2c9-sub 0.807
CYP2d6-inh 0.812
CYP2d6-sub 0.873
CYP3a4-inh 0.929
CYP3a4-sub 0.938
Excretion
CL 8.467
T12 0.194
Toxicity
hERG 0.151
Ames 0.088
ROA 0.483
SkinSen 0.043
Carcinogencity 0.707
EI 0.008
Respiratory 0.736
NR-Aromatase 0.087
Antiviral Prediction
Antiviral No
Prediction 0.915953
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