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

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Chemoinformaics analysis of Tetradecane


Physiochemical Properties
Molecular Weight 198.394 nRot 11
Heavy Atom Molecular Weight 168.154 nRig 2
Exact Molecular Weight 198.235 nRing 0
Solubility: LogS -0.847 nHRing 0
Solubility: LogP 1.54 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 43.3838
nHD 0 BPOL 30.0962
Medicinal Chemistry Properties
QED 0.548
Synth 3.137
Natural Product Likeliness 2.495
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.057
HIA 0.004
CACO-2 -4.242
Distribution
MDCK 0.0000338
BBB 0.993
PPB 0.574916
VDSS 1.136
Metabolism
FU 0.436459
CYP1A2-inh 0.144
CYP1A2-sub 0.454
CYP2c19-inh 0.028
CYP2c19-sub 0.794
CYP2c9-inh 0.007
CYP2c9-sub 0.587
CYP2d6-inh 0.007
CYP2d6-sub 0.848
CYP3a4-inh 0.011
CYP3a4-sub 0.219
Excretion
CL 7.782
T12 0.82
Toxicity
hERG 0.02
Ames 0.23
ROA 0.933
SkinSen 0.971
Carcinogencity 0.459
EI 0.993
Respiratory 0.964
NR-Aromatase 0.115
Antiviral Prediction
Antiviral Yes
Prediction 0.734977
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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