Chemoinformaics analysis of 1,3-DIBENZYLTHIOUREA


Molecular Weight 256.374 nRot 4
Heavy Atom Molecular Weight 240.246 nRig 0
Exact Molecular Weight 256.103 nRing 2
Solubility: LogS -7.328 nHRing 0
Solubility: LogP 9.185 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 0 No. of Arom Bond 12
nHA 1 APOL 40.8187
nHD 2 BPOL 18.4213
QED 0.286
Synth 3.095
Natural Product Likeliness 0.664
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.019
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.613
MDCK 0.00000592
BBB 0.358
PPB 0.982589
VDSS 3.012
FU 0.01847
CYP1A2-inh 0.163
CYP1A2-sub 0.176
CYP2c19-inh 0.252
CYP2c19-sub 0.409
CYP2c9-inh 0.222
CYP2c9-sub 0.935
CYP2d6-inh 0.024
CYP2d6-sub 0.02
CYP3a4-inh 0.17
CYP3a4-sub 0.105
CL 6.403
T12 0.022
hERG 0.051
Ames 0.005
ROA 0.013
SkinSen 0.948
Carcinogencity 0.029
EI 0.927
Respiratory 0.125
NR-Aromatase 0.004
Antiviral No
Prediction 0.571008