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Chemoinformaics analysis of Formanilide


Physiochemical Properties
Molecular Weight 121.139 nRot 2
Heavy Atom Molecular Weight 114.083 nRig 7
Exact Molecular Weight 121.053 nRing 1
Solubility: LogS -0.984 nHRing 0
Solubility: LogP 1.142 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 18.2596
nHD 1 BPOL 8.46045
Medicinal Chemistry Properties
QED 0.586
Synth 1.684
Natural Product Likeliness -0.655
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.006
HIA 0.119
CACO-2 -4.312
Distribution
MDCK 0.0000341
BBB 0.991
PPB 0.524149
VDSS 1.133
Metabolism
FU 0.361317
CYP1A2-inh 0.935
CYP1A2-sub 0.444
CYP2c19-inh 0.484
CYP2c19-sub 0.769
CYP2c9-inh 0.101
CYP2c9-sub 0.815
CYP2d6-inh 0.015
CYP2d6-sub 0.753
CYP3a4-inh 0.022
CYP3a4-sub 0.254
Excretion
CL 8.39
T12 0.822
Toxicity
hERG 0.037
Ames 0.207
ROA 0.018
SkinSen 0.724
Carcinogencity 0.094
EI 0.882
Respiratory 0.782
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.906779
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