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

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Chemoinformaics analysis of 4-heptanone


Physiochemical Properties
Molecular Weight 114.188 nRot 4
Heavy Atom Molecular Weight 100.076 nRig 1
Exact Molecular Weight 114.104 nRing 0
Solubility: LogS -1.268 nHRing 0
Solubility: LogP 1.772 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 21.8271
nHD 0 BPOL 14.9129
Medicinal Chemistry Properties
QED 0.547
Synth 1.968
Natural Product Likeliness 0.571
NR-PPAR-gamma 0.693
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.088
Pgp-sub 0.015
HIA 0.003
CACO-2 -4.303
Distribution
MDCK 0.0000276
BBB 0.997
PPB 0.52563
VDSS 0.766
Metabolism
FU 0.512708
CYP1A2-inh 0.568
CYP1A2-sub 0.917
CYP2c19-inh 0.13
CYP2c19-sub 0.803
CYP2c9-inh 0.043
CYP2c9-sub 0.892
CYP2d6-inh 0.008
CYP2d6-sub 0.839
CYP3a4-inh 0.014
CYP3a4-sub 0.164
Excretion
CL 8.817
T12 0.896
Toxicity
hERG 0.02
Ames 0.026
ROA 0.093
SkinSen 0.153
Carcinogencity 0.046
EI 0.982
Respiratory 0.192
NR-Aromatase 0.014
Antiviral Prediction
Antiviral No
Prediction 0.95404
OSADHI

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