Chemoinformaics analysis of 2,4,6-Trihydroxy-3-methyl-5-(3-methylbutanoyl)benzaldehyde


Molecular Weight 252.266 nRot 4
Heavy Atom Molecular Weight 236.138 nRig 8
Exact Molecular Weight 252.1 nRing 1
Solubility: LogS -3.765 nHRing 0
Solubility: LogP 4.007 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 36.3887
nHD 3 BPOL 17.7873
QED 0.563
Synth 2.832
Natural Product Likeliness 1.548
NR-PPAR-gamma 0.873
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.018
CACO-2 -4.872
MDCK 0.000012
BBB 0.032
PPB 0.980947
VDSS 0.846
FU 0.0166201
CYP1A2-inh 0.657
CYP1A2-sub 0.116
CYP2c19-inh 0.083
CYP2c19-sub 0.162
CYP2c9-inh 0.331
CYP2c9-sub 0.772
CYP2d6-inh 0.112
CYP2d6-sub 0.19
CYP3a4-inh 0.154
CYP3a4-sub 0.122
CL 5.33
T12 0.48
hERG 0.004
Ames 0.373
ROA 0.059
SkinSen 0.869
Carcinogencity 0.247
EI 0.916
Respiratory 0.686
NR-Aromatase 0.099
Antiviral Yes
Prediction 0.710107