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

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Chemoinformaics analysis of HEPTAN-3-ONE


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 -4.41 nHRing 0
Solubility: LogP 4.107 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 0.451
Synth 1.813
Natural Product Likeliness 0.438
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.04
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.319
Distribution
MDCK 0.000027
BBB 0.847
PPB 0.905206
VDSS 0.599
Metabolism
FU 0.107838
CYP1A2-inh 0.956
CYP1A2-sub 0.355
CYP2c19-inh 0.788
CYP2c19-sub 0.483
CYP2c9-inh 0.703
CYP2c9-sub 0.771
CYP2d6-inh 0.011
CYP2d6-sub 0.076
CYP3a4-inh 0.096
CYP3a4-sub 0.187
Excretion
CL 11.967
T12 0.634
Toxicity
hERG 0.055
Ames 0.005
ROA 0.07
SkinSen 0.913
Carcinogencity 0.258
EI 0.988
Respiratory 0.23
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.95404
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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