Chemoinformaics analysis of 4-HYDROXY-5-[(E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]-2-METHOXYBENZALDEHYDE


Molecular Weight 298.294 nRot 5
Heavy Atom Molecular Weight 284.182 nRig 15
Exact Molecular Weight 298.084 nRing 2
Solubility: LogS -3.835 nHRing 0
Solubility: LogP 3.17 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 41.7351
nHD 2 BPOL 17.5169
QED 0.504
Synth 2.319
Natural Product Likeliness 0.769
NR-PPAR-gamma 0.458
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.009
HIA 0.01
CACO-2 -4.743
MDCK 0.0000122
BBB 0.201
PPB 0.990955
VDSS 0.423
FU 0.00763643
CYP1A2-inh 0.928
CYP1A2-sub 0.175
CYP2c19-inh 0.463
CYP2c19-sub 0.062
CYP2c9-inh 0.618
CYP2c9-sub 0.892
CYP2d6-inh 0.208
CYP2d6-sub 0.768
CYP3a4-inh 0.557
CYP3a4-sub 0.24
CL 7.999
T12 0.875
hERG 0.062
Ames 0.929
ROA 0.446
SkinSen 0.858
Carcinogencity 0.794
EI 0.955
Respiratory 0.78
NR-Aromatase 0.778
Antiviral Yes
Prediction 0.842153