Chemoinformaics analysis of UREA, N-NITROSO-N-PHENYL-


Molecular Weight 165.152 nRot 2
Heavy Atom Molecular Weight 158.096 nRig 8
Exact Molecular Weight 165.054 nRing 1
Solubility: LogS -1.539 nHRing 0
Solubility: LogP 0.716 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 5 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 3 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 21.2616
nHD 1 BPOL 8.75845
QED 0.528
Synth 2.452
Natural Product Likeliness -0.65
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.022
Pgp-sub 0
HIA 0.044
CACO-2 -4.666
MDCK 0.0000533
BBB 0.999
PPB 0.822596
VDSS 1.071
FU 0.104015
CYP1A2-inh 0.831
CYP1A2-sub 0.9
CYP2c19-inh 0.097
CYP2c19-sub 0.545
CYP2c9-inh 0.024
CYP2c9-sub 0.869
CYP2d6-inh 0.008
CYP2d6-sub 0.625
CYP3a4-inh 0.014
CYP3a4-sub 0.307
CL 8.638
T12 0.832
hERG 0.01
Ames 0.877
ROA 0.838
SkinSen 0.886
Carcinogencity 0.84
EI 0.115
Respiratory 0.846
NR-Aromatase 0.006
Antiviral No
Prediction 0.859715