Chemoinformaics analysis of 2-(methoxymethyl)aniline


Molecular Weight 137.182 nRot 2
Heavy Atom Molecular Weight 126.094 nRig 6
Exact Molecular Weight 137.084 nRing 1
Solubility: LogS -0.818 nHRing 0
Solubility: LogP 0.982 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 2 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 8 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 22.5967
nHD 1 BPOL 12.2013
QED 0.625
Synth 1.715
Natural Product Likeliness -0.277
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.956
HIA 0.003
CACO-2 -4.403
MDCK 0.0000781
BBB 0.347
PPB 0.215257
VDSS 1.346
FU 0.684906
CYP1A2-inh 0.3
CYP1A2-sub 0.423
CYP2c19-inh 0.204
CYP2c19-sub 0.837
CYP2c9-inh 0.037
CYP2c9-sub 0.08
CYP2d6-inh 0.103
CYP2d6-sub 0.866
CYP3a4-inh 0.03
CYP3a4-sub 0.343
CL 6.785
T12 0.619
hERG 0.036
Ames 0.889
ROA 0.566
SkinSen 0.863
Carcinogencity 0.796
EI 0.99
Respiratory 0.299
NR-Aromatase 0.038
Antiviral No
Prediction 0.908481