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

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Chemoinformaics analysis of 3-Nonanone


Physiochemical Properties
Molecular Weight 142.242 nRot 6
Heavy Atom Molecular Weight 124.098 nRig 1
Exact Molecular Weight 142.136 nRing 0
Solubility: LogS -2.085 nHRing 0
Solubility: LogP 2.803 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 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 18 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 27.8343
nHD 0 BPOL 18.9257
Medicinal Chemistry Properties
QED 0.521
Synth 1.823
Natural Product Likeliness 1.029
NR-PPAR-gamma 0.695
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.287
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.369
Distribution
MDCK 0.0000182
BBB 0.998
PPB 0.762586
VDSS 0.748
Metabolism
FU 0.217352
CYP1A2-inh 0.775
CYP1A2-sub 0.896
CYP2c19-inh 0.177
CYP2c19-sub 0.563
CYP2c9-inh 0.124
CYP2c9-sub 0.772
CYP2d6-inh 0.015
CYP2d6-sub 0.623
CYP3a4-inh 0.032
CYP3a4-sub 0.164
Excretion
CL 7.987
T12 0.866
Toxicity
hERG 0.037
Ames 0.013
ROA 0.045
SkinSen 0.289
Carcinogencity 0.047
EI 0.973
Respiratory 0.4
NR-Aromatase 0.019
Antiviral Prediction
Antiviral No
Prediction 0.942942
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A database of all the medicinal plants having PAN India presence.
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