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

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Chemoinformaics analysis of Non-1-en-4-one


Physiochemical Properties
Molecular Weight 140.226 nRot 6
Heavy Atom Molecular Weight 124.098 nRig 29
Exact Molecular Weight 140.12 nRing 0
Solubility: LogS -2.775 nHRing 0
Solubility: LogP 1.322 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 26.5007
nHD 0 BPOL 16.9193
Medicinal Chemistry Properties
QED 0.553
Synth 7.81
Natural Product Likeliness 3.26
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.048
HIA 0.047
CACO-2 -5.265
Distribution
MDCK 0.0000405
BBB 0.259
PPB 0.21904
VDSS 1.028
Metabolism
FU 0.642674
CYP1A2-inh 0.001
CYP1A2-sub 0.496
CYP2c19-inh 0.003
CYP2c19-sub 0.802
CYP2c9-inh 0.004
CYP2c9-sub 0.016
CYP2d6-inh 0.007
CYP2d6-sub 0.303
CYP3a4-inh 0.098
CYP3a4-sub 0.683
Excretion
CL 9.866
T12 0.025
Toxicity
hERG 0.037
Ames 0.073
ROA 0.998
SkinSen 0.079
Carcinogencity 0.034
EI 0.006
Respiratory 0.965
NR-Aromatase 0.769
Antiviral Prediction
Antiviral No
Prediction 0.948614
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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