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

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Chemoinformaics analysis of 2-Pentanone


Physiochemical Properties
Molecular Weight 86.134 nRot 2
Heavy Atom Molecular Weight 76.054 nRig 1
Exact Molecular Weight 86.0732 nRing 0
Solubility: LogS -0.282 nHRing 0
Solubility: LogP 0.75 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 15.8199
nHD 0 BPOL 10.9001
Medicinal Chemistry Properties
QED 0.496
Synth 2.074
Natural Product Likeliness 0.382
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.017
HIA 0.005
CACO-2 -4.252
Distribution
MDCK 0.0000285
BBB 0.996
PPB 0.420708
VDSS 0.71
Metabolism
FU 0.673782
CYP1A2-inh 0.546
CYP1A2-sub 0.927
CYP2c19-inh 0.128
CYP2c19-sub 0.895
CYP2c9-inh 0.023
CYP2c9-sub 0.882
CYP2d6-inh 0.011
CYP2d6-sub 0.803
CYP3a4-inh 0.009
CYP3a4-sub 0.208
Excretion
CL 8.388
T12 0.83
Toxicity
hERG 0.028
Ames 0.007
ROA 0.059
SkinSen 0.251
Carcinogencity 0.109
EI 0.987
Respiratory 0.028
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.942376
OSADHI

A database of all the medicinal plants having PAN India presence.
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