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Chemoinformaics analysis of Demethyltrewiasine


Physiochemical Properties
Molecular Weight 736.259 nRot 7
Heavy Atom Molecular Weight 685.859 nRig 33
Exact Molecular Weight 735.313 nRing 4
Solubility: LogS -4.538 nHRing 3
Solubility: LogP 3.147 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 101 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 51 No. of Aromatic Carbocycles 1
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 2
No. of Carbon atom 36 No. of Saturated Rings 2
No. of Nitrogen atom 3 No. of Arom Atom 6
No. of Oxygen atom 11 No. of Arom Bond 6
nHA 11 APOL 107.762
nHD 3 BPOL 67.4083
Medicinal Chemistry Properties
QED 0.273
Synth 6.878
Natural Product Likeliness 1.985
NR-PPAR-gamma 0.814
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.996
Pgp-sub 0.997
HIA 0.02
CACO-2 -5.301
Distribution
MDCK 0.0000335
BBB 0.178
PPB 0.820319
VDSS 0.618
Metabolism
FU 0.095235
CYP1A2-inh 0.003
CYP1A2-sub 0.096
CYP2c19-inh 0.021
CYP2c19-sub 0.756
CYP2c9-inh 0.022
CYP2c9-sub 0.025
CYP2d6-inh 0.003
CYP2d6-sub 0.181
CYP3a4-inh 0.501
CYP3a4-sub 0.921
Excretion
CL 7
T12 0.09
Toxicity
hERG 0.162
Ames 0.017
ROA 0.132
SkinSen 0.091
Carcinogencity 0.019
EI 0.004
Respiratory 0.319
NR-Aromatase 0.407
Antiviral Prediction
Antiviral Yes
Prediction 0.879399
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