Chemoinformaics analysis of 3-Methylthiopropylamine


Molecular Weight 105.206 nRot 3
Heavy Atom Molecular Weight 94.118 nRig 0
Exact Molecular Weight 105.061 nRing 0
Solubility: LogS 0.431 nHRing 0
Solubility: LogP 0.657 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
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 4 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 18.0147
nHD 1 BPOL 12.9253
QED 0.535
Synth 2.439
Natural Product Likeliness -0.182
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.045
HIA 0.009
CACO-2 -5.216
MDCK 0.00000936
BBB 0.822
PPB 0.107166
VDSS 1.223
FU 0.889866
CYP1A2-inh 0.174
CYP1A2-sub 0.443
CYP2c19-inh 0.027
CYP2c19-sub 0.77
CYP2c9-inh 0.003
CYP2c9-sub 0.487
CYP2d6-inh 0.008
CYP2d6-sub 0.877
CYP3a4-inh 0.006
CYP3a4-sub 0.292
CL 8.248
T12 0.747
hERG 0.025
Ames 0.03
ROA 0.819
SkinSen 0.434
Carcinogencity 0.292
EI 0.716
Respiratory 0.941
NR-Aromatase 0.005
Antiviral No
Prediction 0.958947