Chemoinformaics analysis of 1-(4-Hydroxy-3-methoxyphenyl)dodecan-3-one


Molecular Weight 306.446 nRot 12
Heavy Atom Molecular Weight 276.206 nRig 7
Exact Molecular Weight 306.219 nRing 1
Solubility: LogS -4.513 nHRing 0
Solubility: LogP 4.803 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 54.1398
nHD 1 BPOL 32.7002
QED 0.55
Synth 1.969
Natural Product Likeliness 0.893
NR-PPAR-gamma 0.967
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.977
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.743
MDCK 0.0000152
BBB 0.861
PPB 0.979299
VDSS 1.24
FU 0.00881007
CYP1A2-inh 0.834
CYP1A2-sub 0.869
CYP2c19-inh 0.765
CYP2c19-sub 0.335
CYP2c9-inh 0.498
CYP2c9-sub 0.947
CYP2d6-inh 0.721
CYP2d6-sub 0.916
CYP3a4-inh 0.71
CYP3a4-sub 0.155
CL 10.336
T12 0.867
hERG 0.14
Ames 0.06
ROA 0.042
SkinSen 0.731
Carcinogencity 0.062
EI 0.952
Respiratory 0.83
NR-Aromatase 0.374
Antiviral Yes
Prediction 0.636838