Chemoinformaics analysis of beta-Hydroxypropiovanillone


Molecular Weight 196.202 nRot 4
Heavy Atom Molecular Weight 184.106 nRig 7
Exact Molecular Weight 196.074 nRing 1
Solubility: LogS -1.371 nHRing 0
Solubility: LogP 0.571 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 27.9095
nHD 2 BPOL 14.6425
QED 0.704
Synth 1.908
Natural Product Likeliness 0.699
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.008
HIA 0.022
CACO-2 -4.457
MDCK 0.0000143
BBB 0.736
PPB 0.36284
VDSS 0.947
FU 0.651778
CYP1A2-inh 0.415
CYP1A2-sub 0.756
CYP2c19-inh 0.05
CYP2c19-sub 0.097
CYP2c9-inh 0.032
CYP2c9-sub 0.633
CYP2d6-inh 0.017
CYP2d6-sub 0.488
CYP3a4-inh 0.036
CYP3a4-sub 0.251
CL 10.052
T12 0.917
hERG 0.027
Ames 0.118
ROA 0.035
SkinSen 0.238
Carcinogencity 0.218
EI 0.964
Respiratory 0.123
NR-Aromatase 0.05
Antiviral No
Prediction 0.864142