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

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Chemoinformaics analysis of 4-Tridecanone


Physiochemical Properties
Molecular Weight 198.35 nRot 10
Heavy Atom Molecular Weight 172.142 nRig 1
Exact Molecular Weight 198.198 nRing 0
Solubility: LogS -4.106 nHRing 0
Solubility: LogP 4.413 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 39.8486
nHD 0 BPOL 26.9514
Medicinal Chemistry Properties
QED 0.472
Synth 1.814
Natural Product Likeliness 0.733
NR-PPAR-gamma 0.961
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.456
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.566
Distribution
MDCK 0.0000135
BBB 0.987
PPB 0.946452
VDSS 1.109
Metabolism
FU 0.030535
CYP1A2-inh 0.759
CYP1A2-sub 0.562
CYP2c19-inh 0.444
CYP2c19-sub 0.174
CYP2c9-inh 0.348
CYP2c9-sub 0.937
CYP2d6-inh 0.019
CYP2d6-sub 0.394
CYP3a4-inh 0.128
CYP3a4-sub 0.084
Excretion
CL 7.05
T12 0.777
Toxicity
hERG 0.077
Ames 0.008
ROA 0.06
SkinSen 0.516
Carcinogencity 0.054
EI 0.975
Respiratory 0.829
NR-Aromatase 0.031
Antiviral Prediction
Antiviral Yes
Prediction 0.749585
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