Chemoinformaics analysis of 1-{3-[(3,5-DICHLOROBENZYL)AMINO]PROPYL}-3-PHENYLUREA


Molecular Weight 352.265 nRot 7
Heavy Atom Molecular Weight 333.113 nRig 13
Exact Molecular Weight 351.091 nRing 2
Solubility: LogS -3.993 nHRing 0
Solubility: LogP 3.661 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 12
No. of Oxygen atom 1 No. of Arom Bond 12
nHA 2 APOL 49.5211
nHD 3 BPOL 22.6589
QED 0.651
Synth 1.877
Natural Product Likeliness -1.641
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.287
Pgp-sub 0.975
HIA 0.068
CACO-2 -5.115
MDCK 0.000064
BBB 0.839
PPB 0.873778
VDSS 2.101
FU 0.0784031
CYP1A2-inh 0.898
CYP1A2-sub 0.882
CYP2c19-inh 0.783
CYP2c19-sub 0.784
CYP2c9-inh 0.075
CYP2c9-sub 0.352
CYP2d6-inh 0.982
CYP2d6-sub 0.887
CYP3a4-inh 0.455
CYP3a4-sub 0.319
CL 8.258
T12 0.341
hERG 0.721
Ames 0.011
ROA 0.598
SkinSen 0.431
Carcinogencity 0.03
EI 0.011
Respiratory 0.254
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.606612