Chemoinformaics analysis of DIHYDRO-BETA-IONONE


Molecular Weight 194.318 nRot 3
Heavy Atom Molecular Weight 172.142 nRig 7
Exact Molecular Weight 194.167 nRing 1
Solubility: LogS -3.63 nHRing 0
Solubility: LogP 3.372 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 37.1814
nHD 0 BPOL 22.9386
QED 0.623
Synth 2.68
Natural Product Likeliness 1.74
NR-PPAR-gamma 0.079
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.745
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.604
MDCK 0.0000165
BBB 0.868
PPB 0.941971
VDSS 2.921
FU 0.0301458
CYP1A2-inh 0.389
CYP1A2-sub 0.829
CYP2c19-inh 0.306
CYP2c19-sub 0.908
CYP2c9-inh 0.15
CYP2c9-sub 0.922
CYP2d6-inh 0.032
CYP2d6-sub 0.885
CYP3a4-inh 0.042
CYP3a4-sub 0.2
CL 7.792
T12 0.4
hERG 0.008
Ames 0.005
ROA 0.034
SkinSen 0.221
Carcinogencity 0.15
EI 0.971
Respiratory 0.241
NR-Aromatase 0.017
Antiviral Yes
Prediction 0.683188