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Chemoinformaics analysis of 9-Methylfluorene


Physiochemical Properties
Molecular Weight 180.25 nRot 0
Heavy Atom Molecular Weight 168.154 nRig 15
Exact Molecular Weight 180.094 nRing 3
Solubility: LogS -5.222 nHRing 0
Solubility: LogP 4.42 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 2
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 0 No. of Arom Bond 12
nHA 0 APOL 31.3815
nHD 0 BPOL 12.0385
Medicinal Chemistry Properties
QED 0.578
Synth 1.739
Natural Product Likeliness 0.065
NR-PPAR-gamma 0.02
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.07
Pgp-sub 0.366
HIA 0.002
CACO-2 -4.493
Distribution
MDCK 0.0000204
BBB 0.698
PPB 0.970815
VDSS 1.338
Metabolism
FU 0.0200332
CYP1A2-inh 0.85
CYP1A2-sub 0.911
CYP2c19-inh 0.783
CYP2c19-sub 0.699
CYP2c9-inh 0.406
CYP2c9-sub 0.531
CYP2d6-inh 0.406
CYP2d6-sub 0.864
CYP3a4-inh 0.246
CYP3a4-sub 0.356
Excretion
CL 4.868
T12 0.086
Toxicity
hERG 0.038
Ames 0.788
ROA 0.257
SkinSen 0.158
Carcinogencity 0.693
EI 0.988
Respiratory 0.037
NR-Aromatase 0.041
Antiviral Prediction
Antiviral No
Prediction 0.670616
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