Chemoinformaics analysis of 4-hydroxy-4-methyl


Molecular Weight 190.242 nRot 3
Heavy Atom Molecular Weight 176.13 nRig 8
Exact Molecular Weight 190.099 nRing 1
Solubility: LogS -1.852 nHRing 0
Solubility: LogP 2.117 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 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 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 30.9791
nHD 1 BPOL 14.9129
QED 0.74
Synth 2.098
Natural Product Likeliness 0.451
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.021
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.407
MDCK 0.0000316
BBB 0.931
PPB 0.880633
VDSS 0.829
FU 0.0823074
CYP1A2-inh 0.709
CYP1A2-sub 0.49
CYP2c19-inh 0.242
CYP2c19-sub 0.815
CYP2c9-inh 0.138
CYP2c9-sub 0.495
CYP2d6-inh 0.008
CYP2d6-sub 0.186
CYP3a4-inh 0.008
CYP3a4-sub 0.426
CL 4.468
T12 0.828
hERG 0.043
Ames 0.56
ROA 0.511
SkinSen 0.932
Carcinogencity 0.608
EI 0.543
Respiratory 0.312
NR-Aromatase 0.018
Antiviral No
Prediction 0.662229