Chemoinformaics analysis of 1,3,4-tris(trimethylsilyloxy)octadecane-2-amine


Molecular Weight 534.063 nRot 22
Heavy Atom Molecular Weight 470.559 nRig 0
Exact Molecular Weight 533.412 nRing 0
Solubility: LogS -7.853 nHRing 0
Solubility: LogP 9.089 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 97 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 63 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 107.194
nHD 1 BPOL 114.16
QED 0.112
Synth 4.059
Natural Product Likeliness 0.413
NR-PPAR-gamma 0.002
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.899
Pgp-sub 0.013
HIA 0.017
CACO-2 -5.194
MDCK 0.0000118
BBB 0.001
PPB 1.00452
VDSS 3.528
FU 0.0249953
CYP1A2-inh 0.101
CYP1A2-sub 0.907
CYP2c19-inh 0.426
CYP2c19-sub 0.959
CYP2c9-inh 0.136
CYP2c9-sub 0.782
CYP2d6-inh 0.181
CYP2d6-sub 0.865
CYP3a4-inh 0.427
CYP3a4-sub 0.164
CL 2.868
T12 0.019
hERG 0.744
Ames 0.029
ROA 0.002
SkinSen 0.928
Carcinogencity 0.025
EI 0.051
Respiratory 0.99
NR-Aromatase 0.844
Antiviral Yes
Prediction 0.59618