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

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Chemoinformaics analysis of 2-BUTYLTHIOPHENE


Physiochemical Properties
Molecular Weight 140.251 nRot 3
Heavy Atom Molecular Weight 128.155 nRig 5
Exact Molecular Weight 140.066 nRing 1
Solubility: LogS -3.921 nHRing 1
Solubility: LogP 3.823 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 0 No. of Arom Bond 5
nHA 1 APOL 24.2615
nHD 0 BPOL 14.4985
Medicinal Chemistry Properties
QED 0.605
Synth 1.762
Natural Product Likeliness -2.272
NR-PPAR-gamma 0.358
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.083
Distribution
MDCK 0.0000509
BBB 0.759
PPB 0.961526
VDSS 3.01
Metabolism
FU 0.0469744
CYP1A2-inh 0.987
CYP1A2-sub 0.858
CYP2c19-inh 0.884
CYP2c19-sub 0.273
CYP2c9-inh 0.537
CYP2c9-sub 0.727
CYP2d6-inh 0.93
CYP2d6-sub 0.729
CYP3a4-inh 0.089
CYP3a4-sub 0.311
Excretion
CL 7.698
T12 0.277
Toxicity
hERG 0.06
Ames 0.013
ROA 0.041
SkinSen 0.591
Carcinogencity 0.102
EI 0.994
Respiratory 0.188
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.9472
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A database of all the medicinal plants having PAN India presence.
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