Chemoinformaics analysis of Benzene, (1,2-dimethoxyethyl)-


Molecular Weight 166.22 nRot 4
Heavy Atom Molecular Weight 152.108 nRig 6
Exact Molecular Weight 166.099 nRing 1
Solubility: LogS -1.348 nHRing 0
Solubility: LogP 1.492 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 27.6391
nHD 0 BPOL 17.5169
QED 0.681
Synth 2.346
Natural Product Likeliness 0.063
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.145
HIA 0.003
CACO-2 -4.178
MDCK 0.0000416
BBB 0.773
PPB 0.502837
VDSS 1.928
FU 0.334922
CYP1A2-inh 0.096
CYP1A2-sub 0.799
CYP2c19-inh 0.037
CYP2c19-sub 0.83
CYP2c9-inh 0.021
CYP2c9-sub 0.057
CYP2d6-inh 0.008
CYP2d6-sub 0.376
CYP3a4-inh 0.012
CYP3a4-sub 0.537
CL 7.109
T12 0.264
hERG 0.068
Ames 0.823
ROA 0.089
SkinSen 0.801
Carcinogencity 0.672
EI 0.981
Respiratory 0.027
NR-Aromatase 0.024
Antiviral No
Prediction 0.893554