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

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Chemoinformaics analysis of 3-Decen-2-one


Physiochemical Properties
Molecular Weight 154.253 nRot 6
Heavy Atom Molecular Weight 136.109 nRig 2
Exact Molecular Weight 154.136 nRing 0
Solubility: LogS -2.594 nHRing 0
Solubility: LogP 3.108 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 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 18 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 29.5043
nHD 0 BPOL 18.9257
Medicinal Chemistry Properties
QED 0.424
Synth 2.376
Natural Product Likeliness 1.555
NR-PPAR-gamma 0.021
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.009
HIA 0.007
CACO-2 -4.347
Distribution
MDCK 0.0000262
BBB 0.994
PPB 0.898597
VDSS 0.606
Metabolism
FU 0.144934
CYP1A2-inh 0.894
CYP1A2-sub 0.746
CYP2c19-inh 0.433
CYP2c19-sub 0.478
CYP2c9-inh 0.256
CYP2c9-sub 0.915
CYP2d6-inh 0.019
CYP2d6-sub 0.695
CYP3a4-inh 0.081
CYP3a4-sub 0.14
Excretion
CL 9.017
T12 0.765
Toxicity
hERG 0.024
Ames 0.007
ROA 0.02
SkinSen 0.872
Carcinogencity 0.524
EI 0.987
Respiratory 0.032
NR-Aromatase 0.009
Antiviral Prediction
Antiviral No
Prediction 0.94298
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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