Chemoinformaics analysis of 2-tert-Butyl-4-methoxyphenol


Molecular Weight 180.247 nRot 1
Heavy Atom Molecular Weight 164.119 nRig 22
Exact Molecular Weight 180.115 nRing 1
Solubility: LogS -3.647 nHRing 0
Solubility: LogP -0.23 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 30.6427
nHD 1 BPOL 17.7873
QED 0.313
Synth 4.274
Natural Product Likeliness 2.018
NR-PPAR-gamma 0.584
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.422
HIA 0.869
CACO-2 -6.158
MDCK 0.0000209
BBB 0.534
PPB 0.558119
VDSS 1.571
FU 0.204142
CYP1A2-inh 0.014
CYP1A2-sub 0.102
CYP2c19-inh 0.01
CYP2c19-sub 0.699
CYP2c9-inh 0.002
CYP2c9-sub 0.382
CYP2d6-inh 0.008
CYP2d6-sub 0.194
CYP3a4-inh 0.056
CYP3a4-sub 0.406
CL 2.959
T12 0.252
hERG 0.087
Ames 0.299
ROA 0.231
SkinSen 0.136
Carcinogencity 0.433
EI 0.006
Respiratory 0.011
NR-Aromatase 0.806
Antiviral No
Prediction 0.775657