Chemoinformaics analysis of 3-Hydroxy-7,8-didehydro-beta-ionone


Molecular Weight 206.285 nRot 0
Heavy Atom Molecular Weight 188.141 nRig 8
Exact Molecular Weight 206.131 nRing 1
Solubility: LogS -2.5 nHRing 0
Solubility: LogP 2.69 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 33 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 0
No. of Hydrogen atom 18 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 2 No. of Arom Bond 0
nHA 2 APOL 35.3163
nHD 1 BPOL 18.9257
QED 0.486
Synth 3.769
Natural Product Likeliness 2.305
NR-PPAR-gamma 0.185
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.035
Pgp-sub 0.086
HIA 0.014
CACO-2 -4.504
MDCK 0.0000265
BBB 0.254
PPB 0.841749
VDSS 1.839
FU 0.0679601
CYP1A2-inh 0.136
CYP1A2-sub 0.579
CYP2c19-inh 0.821
CYP2c19-sub 0.865
CYP2c9-inh 0.569
CYP2c9-sub 0.744
CYP2d6-inh 0.008
CYP2d6-sub 0.65
CYP3a4-inh 0.059
CYP3a4-sub 0.468
CL 8.189
T12 0.441
hERG 0.002
Ames 0.396
ROA 0.515
SkinSen 0.852
Carcinogencity 0.84
EI 0.841
Respiratory 0.986
NR-Aromatase 0.284
Antiviral Yes
Prediction 0.630459