Chemoinformaics analysis of bis (1,1dimethyl) methylphenol


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 6
Exact Molecular Weight 220.183 nRing 1
Solubility: LogS -4.893 nHRing 0
Solubility: LogP 5.068 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
QED 0.691
Synth 2.401
Natural Product Likeliness 0.105
NR-PPAR-gamma 0.868
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.807
Pgp-sub 0.005
HIA 0.909
CACO-2 -5.051
MDCK 0.0000136
BBB 0.351
PPB 0.99685
VDSS 5.261
FU 0.0352157
CYP1A2-inh 0.904
CYP1A2-sub 0.944
CYP2c19-inh 0.568
CYP2c19-sub 0.856
CYP2c9-inh 0.555
CYP2c9-sub 0.855
CYP2d6-inh 0.791
CYP2d6-sub 0.888
CYP3a4-inh 0.509
CYP3a4-sub 0.704
CL 5.794
T12 0.194
hERG 0.007
Ames 0.004
ROA 0.171
SkinSen 0.347
Carcinogencity 0.037
EI 0.956
Respiratory 0.807
NR-Aromatase 0.064
Antiviral Yes
Prediction 0.8223