Chemoinformaics analysis of 1-(2,4-DIHYDROXY-3-METHYLPHENYL)ETHANONE


Molecular Weight 166.176 nRot 1
Heavy Atom Molecular Weight 156.096 nRig 7
Exact Molecular Weight 166.063 nRing 1
Solubility: LogS -1.52 nHRing 0
Solubility: LogP 1.98 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 24.1039
nHD 2 BPOL 10.9001
QED 0.623
Synth 2.076
Natural Product Likeliness 0.696
NR-PPAR-gamma 0.158
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.005
CACO-2 -4.665
MDCK 0.0000171
BBB 0.194
PPB 0.908917
VDSS 0.612
FU 0.0957003
CYP1A2-inh 0.839
CYP1A2-sub 0.9
CYP2c19-inh 0.284
CYP2c19-sub 0.107
CYP2c9-inh 0.254
CYP2c9-sub 0.732
CYP2d6-inh 0.276
CYP2d6-sub 0.497
CYP3a4-inh 0.101
CYP3a4-sub 0.253
CL 12.305
T12 0.891
hERG 0.019
Ames 0.196
ROA 0.426
SkinSen 0.759
Carcinogencity 0.567
EI 0.974
Respiratory 0.549
NR-Aromatase 0.02
Antiviral No
Prediction 0.864956