Chemoinformaics analysis of 3,4-DIMETHYL-2-PHENYLTHIOMORPHOLINE


Molecular Weight 207.342 nRot 1
Heavy Atom Molecular Weight 190.206 nRig 12
Exact Molecular Weight 207.108 nRing 2
Solubility: LogS -2.043 nHRing 1
Solubility: LogP 2.471 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 2 APOL 35.3755
nHD 0 BPOL 21.2245
QED 0.696
Synth 3.276
Natural Product Likeliness -0.035
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.557
MDCK 0.0000137
BBB 0.945
PPB 0.299545
VDSS 3.833
FU 0.526359
CYP1A2-inh 0.235
CYP1A2-sub 0.764
CYP2c19-inh 0.071
CYP2c19-sub 0.968
CYP2c9-inh 0.011
CYP2c9-sub 0.478
CYP2d6-inh 0.925
CYP2d6-sub 0.91
CYP3a4-inh 0.042
CYP3a4-sub 0.725
CL 14.243
T12 0.576
hERG 0.06
Ames 0.707
ROA 0.948
SkinSen 0.064
Carcinogencity 0.243
EI 0.021
Respiratory 0.824
NR-Aromatase 0.003
Antiviral No
Prediction 0.64685