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Chemoinformaics analysis of Dichotomitin


Physiochemical Properties
Molecular Weight 358.302 nRot 3
Heavy Atom Molecular Weight 344.19 nRig 22
Exact Molecular Weight 358.069 nRing 4
Solubility: LogS -3.951 nHRing 2
Solubility: LogP 2.707 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 8 APOL 45.8111
nHD 2 BPOL 23.5929
Medicinal Chemistry Properties
QED 0.736
Synth 2.788
Natural Product Likeliness 1.596
NR-PPAR-gamma 0.903
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.734
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.864
Distribution
MDCK 0.0000242
BBB 0.004
PPB 0.919149
VDSS 0.659
Metabolism
FU 0.110733
CYP1A2-inh 0.853
CYP1A2-sub 0.818
CYP2c19-inh 0.78
CYP2c19-sub 0.065
CYP2c9-inh 0.821
CYP2c9-sub 0.808
CYP2d6-inh 0.694
CYP2d6-sub 0.653
CYP3a4-inh 0.708
CYP3a4-sub 0.13
Excretion
CL 7.569
T12 0.507
Toxicity
hERG 0.105
Ames 0.092
ROA 0.437
SkinSen 0.889
Carcinogencity 0.253
EI 0.773
Respiratory 0.243
NR-Aromatase 0.526
Antiviral Prediction
Antiviral Yes
Prediction 0.9005
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