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

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Chemoinformaics analysis of 2-Tridecylfuran


Physiochemical Properties
Molecular Weight 250.426 nRot 12
Heavy Atom Molecular Weight 220.186 nRig 5
Exact Molecular Weight 250.23 nRing 1
Solubility: LogS -6.874 nHRing 1
Solubility: LogP 7.571 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 49.1958
nHD 0 BPOL 31.8322
Medicinal Chemistry Properties
QED 0.406
Synth 1.854
Natural Product Likeliness -0.145
NR-PPAR-gamma 0.069
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.023
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.673
Distribution
MDCK 0.0000106
BBB 0.118
PPB 0.976289
VDSS 3.087
Metabolism
FU 0.0144595
CYP1A2-inh 0.615
CYP1A2-sub 0.205
CYP2c19-inh 0.56
CYP2c19-sub 0.061
CYP2c9-inh 0.234
CYP2c9-sub 0.927
CYP2d6-inh 0.196
CYP2d6-sub 0.079
CYP3a4-inh 0.301
CYP3a4-sub 0.114
Excretion
CL 5.666
T12 0.129
Toxicity
hERG 0.26
Ames 0.02
ROA 0.195
SkinSen 0.937
Carcinogencity 0.106
EI 0.985
Respiratory 0.807
NR-Aromatase 0.022
Antiviral Prediction
Antiviral Yes
Prediction 0.699345
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A database of all the medicinal plants having PAN India presence.
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