Chemoinformaics analysis of Ethyl N-phenylcarbamate


Molecular Weight 165.192 nRot 2
Heavy Atom Molecular Weight 154.104 nRig 7
Exact Molecular Weight 165.079 nRing 1
Solubility: LogS -3.229 nHRing 0
Solubility: LogP 2.715 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 25.0687
nHD 1 BPOL 14.2093
QED 0.65
Synth 2.583
Natural Product Likeliness 1.476
NR-PPAR-gamma 0.963
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.04
Pgp-sub 0.99
HIA 0.019
CACO-2 -4.507
MDCK 0.0000302
BBB 0.606
PPB 0.871525
VDSS 1.852
FU 0.0832967
CYP1A2-inh 0.624
CYP1A2-sub 0.95
CYP2c19-inh 0.676
CYP2c19-sub 0.769
CYP2c9-inh 0.475
CYP2c9-sub 0.897
CYP2d6-inh 0.314
CYP2d6-sub 0.89
CYP3a4-inh 0.295
CYP3a4-sub 0.252
CL 14.272
T12 0.911
hERG 0.057
Ames 0.144
ROA 0.022
SkinSen 0.43
Carcinogencity 0.041
EI 0.702
Respiratory 0.138
NR-Aromatase 0.067
Antiviral No
Prediction 0.884453