Chemoinformaics analysis of 1,3-Benzodioxole-5-carboxylic acid, 6-(2-(dimethylamino)ethyl)-


Molecular Weight 237.255 nRot 4
Heavy Atom Molecular Weight 222.135 nRig 2
Exact Molecular Weight 237.1 nRing 2
Solubility: LogS -2.762 nHRing 1
Solubility: LogP 3.196 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 34.3499
nHD 1 BPOL 21.0981
QED 0.313
Synth 2.456
Natural Product Likeliness 1.825
NR-PPAR-gamma 0.33
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.008
HIA 0.005
CACO-2 -4.41
MDCK 0.000022
BBB 0.994
PPB 0.453488
VDSS 1.618
FU 0.31443
CYP1A2-inh 0.734
CYP1A2-sub 0.482
CYP2c19-inh 0.158
CYP2c19-sub 0.31
CYP2c9-inh 0.075
CYP2c9-sub 0.878
CYP2d6-inh 0.063
CYP2d6-sub 0.405
CYP3a4-inh 0.107
CYP3a4-sub 0.104
CL 7.449
T12 0.561
hERG 0.095
Ames 0.3
ROA 0.018
SkinSen 0.975
Carcinogencity 0.38
EI 0.989
Respiratory 0.888
NR-Aromatase 0.059
Antiviral Yes
Prediction 0.622847