Chemoinformaics analysis of 22-Hydroxytingenone


Molecular Weight 436.592 nRot 0
Heavy Atom Molecular Weight 400.304 nRig 28
Exact Molecular Weight 436.261 nRing 5
Solubility: LogS -3.675 nHRing 0
Solubility: LogP 4.311 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 73.9725
nHD 2 BPOL 37.8515
QED 0.542
Synth 5.179
Natural Product Likeliness 2.894
NR-PPAR-gamma 0.941
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.029
Pgp-sub 0.003
HIA 0.009
CACO-2 -4.815
MDCK 0.0000178
BBB 0.58
PPB 0.989276
VDSS 3.538
FU 0.0354197
CYP1A2-inh 0.041
CYP1A2-sub 0.875
CYP2c19-inh 0.047
CYP2c19-sub 0.871
CYP2c9-inh 0.172
CYP2c9-sub 0.531
CYP2d6-inh 0.077
CYP2d6-sub 0.228
CYP3a4-inh 0.245
CYP3a4-sub 0.61
CL 10.309
T12 0.571
hERG 0.029
Ames 0.153
ROA 0.839
SkinSen 0.349
Carcinogencity 0.099
EI 0.729
Respiratory 0.971
NR-Aromatase 0.893
Antiviral Yes
Prediction 0.780268