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

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Chemoinformaics analysis of 2-TETRADECANONE


Physiochemical Properties
Molecular Weight 212.377 nRot 11
Heavy Atom Molecular Weight 184.153 nRig 1
Exact Molecular Weight 212.214 nRing 0
Solubility: LogS -5.409 nHRing 0
Solubility: LogP 5.172 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 42.8522
nHD 0 BPOL 28.9578
Medicinal Chemistry Properties
QED 0.446
Synth 1.719
Natural Product Likeliness 0.482
NR-PPAR-gamma 0.208
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.053
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.66
Distribution
MDCK 0.0000133
BBB 0.833
PPB 0.973714
VDSS 1.397
Metabolism
FU 0.0193505
CYP1A2-inh 0.632
CYP1A2-sub 0.334
CYP2c19-inh 0.483
CYP2c19-sub 0.185
CYP2c9-inh 0.25
CYP2c9-sub 0.95
CYP2d6-inh 0.049
CYP2d6-sub 0.211
CYP3a4-inh 0.156
CYP3a4-sub 0.075
Excretion
CL 4.557
T12 0.371
Toxicity
hERG 0.161
Ames 0.005
ROA 0.029
SkinSen 0.912
Carcinogencity 0.058
EI 0.94
Respiratory 0.739
NR-Aromatase 0.02
Antiviral Prediction
Antiviral Yes
Prediction 0.804181
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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