Chemoinformaics analysis of O-Decylhydroxylamine


Molecular Weight 173.3 nRot 9
Heavy Atom Molecular Weight 150.116 nRig 25
Exact Molecular Weight 173.178 nRing 0
Solubility: LogS -4.953 nHRing 0
Solubility: LogP 6.043 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 33.9382
nHD 1 BPOL 23.0998
QED 0.543
Synth 6.326
Natural Product Likeliness 2.063
NR-PPAR-gamma 0.967
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.757
Pgp-sub 0.005
HIA 0.007
CACO-2 -4.778
MDCK 0.0000202
BBB 0.822
PPB 0.983665
VDSS 0.978
FU 0.0134808
CYP1A2-inh 0.337
CYP1A2-sub 0.596
CYP2c19-inh 0.575
CYP2c19-sub 0.833
CYP2c9-inh 0.658
CYP2c9-sub 0.943
CYP2d6-inh 0.058
CYP2d6-sub 0.86
CYP3a4-inh 0.614
CYP3a4-sub 0.295
CL 5.858
T12 0.067
hERG 0.013
Ames 0.007
ROA 0.805
SkinSen 0.38
Carcinogencity 0.834
EI 0.014
Respiratory 0.97
NR-Aromatase 0.908
Antiviral No
Prediction 0.813033