Chemoinformaics analysis of N-Methylbenzylamine


Molecular Weight 121.183 nRot 2
Heavy Atom Molecular Weight 110.095 nRig 6
Exact Molecular Weight 121.089 nRing 1
Solubility: LogS 0.386 nHRing 0
Solubility: LogP 1.534 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 1 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 0 No. of Arom Bond 6
nHA 1 APOL 21.7947
nHD 1 BPOL 11.6053
QED 0.623
Synth 1.271
Natural Product Likeliness -0.19
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.352
MDCK 0.0000359
BBB 0.76
PPB 0.14795
VDSS 3.713
FU 0.658268
CYP1A2-inh 0.394
CYP1A2-sub 0.489
CYP2c19-inh 0.064
CYP2c19-sub 0.874
CYP2c9-inh 0.005
CYP2c9-sub 0.164
CYP2d6-inh 0.538
CYP2d6-sub 0.877
CYP3a4-inh 0.034
CYP3a4-sub 0.225
CL 10.281
T12 0.764
hERG 0.117
Ames 0.03
ROA 0.87
SkinSen 0.651
Carcinogencity 0.058
EI 0.341
Respiratory 0.95
NR-Aromatase 0.005
Antiviral No
Prediction 0.916637