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

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Chemoinformaics analysis of Tridecane


Physiochemical Properties
Molecular Weight 184.367 nRot 10
Heavy Atom Molecular Weight 156.143 nRig 34
Exact Molecular Weight 184.219 nRing 0
Solubility: LogS -5.357 nHRing 0
Solubility: LogP 8.697 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 40.3802
nHD 0 BPOL 28.0898
Medicinal Chemistry Properties
QED 0.192
Synth 4.665
Natural Product Likeliness 1.779
NR-PPAR-gamma 0.032
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0
HIA 0.003
CACO-2 -4.939
Distribution
MDCK 0.0000106
BBB 0.002
PPB 1.0311
VDSS 2.054
Metabolism
FU 0.006679
CYP1A2-inh 0.014
CYP1A2-sub 0.214
CYP2c19-inh 0.167
CYP2c19-sub 0.327
CYP2c9-inh 0.055
CYP2c9-sub 0.88
CYP2d6-inh 0.001
CYP2d6-sub 0.073
CYP3a4-inh 0.192
CYP3a4-sub 0.782
Excretion
CL 7.306
T12 0.005
Toxicity
hERG 0.056
Ames 0.015
ROA 0.759
SkinSen 0.026
Carcinogencity 0.056
EI 0.006
Respiratory 0.666
NR-Aromatase 0.408
Antiviral Prediction
Antiviral Yes
Prediction 0.558128
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