Chemoinformaics analysis of N-octan-3-ylidenehydroxylamine


Molecular Weight 143.23 nRot 5
Heavy Atom Molecular Weight 126.094 nRig 1
Exact Molecular Weight 143.131 nRing 0
Solubility: LogS -1.911 nHRing 0
Solubility: LogP 2.481 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
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 0
No. of Carbon atom 8 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 26.5975
nHD 1 BPOL 17.0545
QED 0.273
Synth 2.571
Natural Product Likeliness 0.264
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.459
MDCK 0.0000282
BBB 0.997
PPB 0.9094
VDSS 1.293
FU 0.1611
CYP1A2-inh 0.753
CYP1A2-sub 0.404
CYP2c19-inh 0.417
CYP2c19-sub 0.382
CYP2c9-inh 0.167
CYP2c9-sub 0.816
CYP2d6-inh 0.017
CYP2d6-sub 0.259
CYP3a4-inh 0.042
CYP3a4-sub 0.232
CL 1.678
T12 0.546
hERG 0.016
Ames 0.353
ROA 0.135
SkinSen 0.81
Carcinogencity 0.954
EI 0.973
Respiratory 0.472
NR-Aromatase 0.006
Antiviral No
Prediction 0.938387