Chemoinformaics analysis of 1-Propanone, 1-(7-methoxy-1,3-benzodioxol-5-yl)-


Molecular Weight 208.213 nRot 3
Heavy Atom Molecular Weight 196.117 nRig 11
Exact Molecular Weight 208.074 nRing 2
Solubility: LogS -3.166 nHRing 1
Solubility: LogP 2.192 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 29.5795
nHD 0 BPOL 18.1145
QED 0.713
Synth 2.15
Natural Product Likeliness 0.351
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.035
Pgp-sub 0
HIA 0.002
CACO-2 -4.539
MDCK 0.0000266
BBB 0.936
PPB 0.839874
VDSS 1.126
FU 0.115407
CYP1A2-inh 0.986
CYP1A2-sub 0.783
CYP2c19-inh 0.717
CYP2c19-sub 0.666
CYP2c9-inh 0.23
CYP2c9-sub 0.816
CYP2d6-inh 0.873
CYP2d6-sub 0.65
CYP3a4-inh 0.821
CYP3a4-sub 0.281
CL 10.305
T12 0.712
hERG 0.024
Ames 0.043
ROA 0.016
SkinSen 0.229
Carcinogencity 0.934
EI 0.412
Respiratory 0.26
NR-Aromatase 0.064
Antiviral No
Prediction 0.709629