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Chemoinformaics analysis of Dehydrotrewiasine


Physiochemical Properties
Molecular Weight 748.27 nRot 7
Heavy Atom Molecular Weight 697.87 nRig 34
Exact Molecular Weight 747.313 nRing 4
Solubility: LogS -4.407 nHRing 3
Solubility: LogP 2.823 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 102 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 52 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 37 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 109.432
nHD 2 BPOL 68.5483
Medicinal Chemistry Properties
QED 0.233
Synth 7.053
Natural Product Likeliness 2.064
NR-PPAR-gamma 0.808
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.985
Pgp-sub 0.993
HIA 0.033
CACO-2 -5.262
Distribution
MDCK 0.0000264
BBB 0.282
PPB 0.772667
VDSS 1.045
Metabolism
FU 0.260649
CYP1A2-inh 0.004
CYP1A2-sub 0.121
CYP2c19-inh 0.025
CYP2c19-sub 0.815
CYP2c9-inh 0.044
CYP2c9-sub 0.032
CYP2d6-inh 0.005
CYP2d6-sub 0.18
CYP3a4-inh 0.485
CYP3a4-sub 0.925
Excretion
CL 6.614
T12 0.09
Toxicity
hERG 0.11
Ames 0.015
ROA 0.224
SkinSen 0.157
Carcinogencity 0.021
EI 0.005
Respiratory 0.299
NR-Aromatase 0.829
Antiviral Prediction
Antiviral Yes
Prediction 0.889401
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