Chemoinformaics analysis of Dihydro-beta-ionone oxime


Molecular Weight 209.333 nRot 2
Heavy Atom Molecular Weight 186.149 nRig 8
Exact Molecular Weight 209.178 nRing 1
Solubility: LogS -4.617 nHRing 0
Solubility: LogP 3.827 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 38.9482
nHD 1 BPOL 23.0738
QED 0.418
Synth 3.943
Natural Product Likeliness 1.994
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.783
MDCK 0.0000263
BBB 0.962
PPB 0.955878
VDSS 3.245
FU 0.0401524
CYP1A2-inh 0.186
CYP1A2-sub 0.14
CYP2c19-inh 0.246
CYP2c19-sub 0.741
CYP2c9-inh 0.462
CYP2c9-sub 0.527
CYP2d6-inh 0.007
CYP2d6-sub 0.644
CYP3a4-inh 0.075
CYP3a4-sub 0.397
CL 1.35
T12 0.211
hERG 0.022
Ames 0.032
ROA 0.467
SkinSen 0.821
Carcinogencity 0.815
EI 0.406
Respiratory 0.959
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.782656