Chemoinformaics analysis of o-Tolualdehyde O-pentafluorophenylmethyl-oxime


Molecular Weight 315.241 nRot 4
Heavy Atom Molecular Weight 305.161 nRig 13
Exact Molecular Weight 315.068 nRing 2
Solubility: LogS -7.105 nHRing 0
Solubility: LogP 5.437 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 1 No. of Arom Bond 12
nHA 2 APOL 36.4049
nHD 0 BPOL 17.3331
QED 0.272
Synth 2.586
Natural Product Likeliness -0.869
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.105
Pgp-sub 0
HIA 0.003
CACO-2 -4.517
MDCK 0.000111361
BBB 0.039
PPB 0.990901
VDSS 0.928
FU 0.0101764
CYP1A2-inh 0.46
CYP1A2-sub 0.906
CYP2c19-inh 0.953
CYP2c19-sub 0.301
CYP2c9-inh 0.921
CYP2c9-sub 0.979
CYP2d6-inh 0.014
CYP2d6-sub 0.521
CYP3a4-inh 0.373
CYP3a4-sub 0.223
CL 4.679
T12 0.05
hERG 0.003
Ames 0.678
ROA 0.264
SkinSen 0.384
Carcinogencity 0.644
EI 0.972
Respiratory 0.884
NR-Aromatase 0.102
Antiviral Yes
Prediction 0.815941