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

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Chemoinformaics analysis of 2-DECANONE


Physiochemical Properties
Molecular Weight 156.269 nRot 7
Heavy Atom Molecular Weight 136.109 nRig 1
Exact Molecular Weight 156.151 nRing 0
Solubility: LogS -3.04 nHRing 0
Solubility: LogP 3.374 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 30.8379
nHD 0 BPOL 20.9321
Medicinal Chemistry Properties
QED 0.517
Synth 1.66
Natural Product Likeliness 0.658
NR-PPAR-gamma 0.034
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.081
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.462
Distribution
MDCK 0.0000173
BBB 0.994
PPB 0.919972
VDSS 0.849
Metabolism
FU 0.088145
CYP1A2-inh 0.901
CYP1A2-sub 0.789
CYP2c19-inh 0.491
CYP2c19-sub 0.607
CYP2c9-inh 0.32
CYP2c9-sub 0.93
CYP2d6-inh 0.019
CYP2d6-sub 0.445
CYP3a4-inh 0.044
CYP3a4-sub 0.119
Excretion
CL 6.51
T12 0.69
Toxicity
hERG 0.08
Ames 0.006
ROA 0.037
SkinSen 0.662
Carcinogencity 0.094
EI 0.969
Respiratory 0.208
NR-Aromatase 0.014
Antiviral Prediction
Antiviral No
Prediction 0.92595
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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