Chemoinformaics analysis of (Z)-PHENYLACETALDOXIME


Molecular Weight 135.166 nRot 2
Heavy Atom Molecular Weight 126.094 nRig 7
Exact Molecular Weight 135.068 nRing 1
Solubility: LogS -1.966 nHRing 0
Solubility: LogP 1.659 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 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 1 No. of Arom Bond 6
nHA 2 APOL 21.2631
nHD 1 BPOL 9.02886
QED 0.373
Synth 2.229
Natural Product Likeliness 0.481
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.011
HIA 0.039
CACO-2 -4.573
MDCK 0.0000297
BBB 0.936
PPB 0.58532
VDSS 1.729
FU 0.406751
CYP1A2-inh 0.873
CYP1A2-sub 0.112
CYP2c19-inh 0.614
CYP2c19-sub 0.097
CYP2c9-inh 0.096
CYP2c9-sub 0.204
CYP2d6-inh 0.44
CYP2d6-sub 0.504
CYP3a4-inh 0.084
CYP3a4-sub 0.22
CL 5.502
T12 0.753
hERG 0.023
Ames 0.815
ROA 0.08
SkinSen 0.641
Carcinogencity 0.816
EI 0.986
Respiratory 0.161
NR-Aromatase 0.004
Antiviral No
Prediction 0.894946