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Chemoinformaics analysis of Uncarine F


Physiochemical Properties
Molecular Weight 368.433 nRot 1
Heavy Atom Molecular Weight 344.241 nRig 27
Exact Molecular Weight 368.174 nRing 5
Solubility: LogS -3.696 nHRing 4
Solubility: LogP 2.818 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 56.481
nHD 1 BPOL 31.565
Medicinal Chemistry Properties
QED 0.769
Synth 4.712
Natural Product Likeliness 1.865
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.019
Pgp-sub 0.14
HIA 0.004
CACO-2 -4.77
Distribution
MDCK 0.0000265
BBB 0.968
PPB 0.649513
VDSS 2.187
Metabolism
FU 0.467102
CYP1A2-inh 0.068
CYP1A2-sub 0.617
CYP2c19-inh 0.454
CYP2c19-sub 0.928
CYP2c9-inh 0.492
CYP2c9-sub 0.136
CYP2d6-inh 0.879
CYP2d6-sub 0.685
CYP3a4-inh 0.898
CYP3a4-sub 0.878
Excretion
CL 9.209
T12 0.449
Toxicity
hERG 0.557
Ames 0.796
ROA 0.792
SkinSen 0.837
Carcinogencity 0.965
EI 0.014
Respiratory 0.96
NR-Aromatase 0.015
Antiviral Prediction
Antiviral No
Prediction 0.681801
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