Chemoinformaics analysis of 3,5-Di-tert-butylcatechol


Molecular Weight 222.328 nRot 0
Heavy Atom Molecular Weight 200.152 nRig 6
Exact Molecular Weight 222.162 nRing 1
Solubility: LogS -4.1 nHRing 0
Solubility: LogP 4.346 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 39.6534
nHD 2 BPOL 22.0706
QED 0.657
Synth 2.248
Natural Product Likeliness 0.271
NR-PPAR-gamma 0.897
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.642
Pgp-sub 0.008
HIA 0.812
CACO-2 -4.985
MDCK 0.0000124
BBB 0.163
PPB 0.982875
VDSS 5.197
FU 0.0563381
CYP1A2-inh 0.826
CYP1A2-sub 0.924
CYP2c19-inh 0.396
CYP2c19-sub 0.421
CYP2c9-inh 0.504
CYP2c9-sub 0.811
CYP2d6-inh 0.847
CYP2d6-sub 0.809
CYP3a4-inh 0.29
CYP3a4-sub 0.523
CL 6.848
T12 0.721
hERG 0.011
Ames 0.015
ROA 0.13
SkinSen 0.927
Carcinogencity 0.033
EI 0.963
Respiratory 0.702
NR-Aromatase 0.086
Antiviral Yes
Prediction 0.812325