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

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Chemoinformaics analysis of 2-Heptadecanone


Physiochemical Properties
Molecular Weight 254.458 nRot 14
Heavy Atom Molecular Weight 220.186 nRig 2
Exact Molecular Weight 254.261 nRing 0
Solubility: LogS -3.074 nHRing 0
Solubility: LogP 3.482 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 51.863
nHD 0 BPOL 34.977
Medicinal Chemistry Properties
QED 0.36
Synth 2.897
Natural Product Likeliness 1.436
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.19
Distribution
MDCK 0.0000299
BBB 0.933
PPB 0.702579
VDSS 0.926
Metabolism
FU 0.394751
CYP1A2-inh 0.912
CYP1A2-sub 0.431
CYP2c19-inh 0.599
CYP2c19-sub 0.688
CYP2c9-inh 0.149
CYP2c9-sub 0.684
CYP2d6-inh 0.032
CYP2d6-sub 0.248
CYP3a4-inh 0.185
CYP3a4-sub 0.249
Excretion
CL 12.163
T12 0.481
Toxicity
hERG 0.045
Ames 0.024
ROA 0.02
SkinSen 0.907
Carcinogencity 0.484
EI 0.985
Respiratory 0.29
NR-Aromatase 0.017
Antiviral Prediction
Antiviral Yes
Prediction 0.710996
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A database of all the medicinal plants having PAN India presence.
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