Chemoinformaics analysis of TERT-BUTYLANISOLE


Molecular Weight 164.248 nRot 1
Heavy Atom Molecular Weight 148.12 nRig 6
Exact Molecular Weight 164.12 nRing 1
Solubility: LogS -3.895 nHRing 0
Solubility: LogP 3.73 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 12 No. of Aromatic Carbocycles 1
nHetero 1 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 1 No. of Arom Bond 6
nHA 1 APOL 29.8407
nHD 0 BPOL 17.7873
QED 0.62
Synth 1.526
Natural Product Likeliness -0.562
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.263
Pgp-sub 0.005
HIA 0.008
CACO-2 -4.486
MDCK 0.0000203
BBB 0.388
PPB 0.948643
VDSS 3.712
FU 0.0823777
CYP1A2-inh 0.96
CYP1A2-sub 0.949
CYP2c19-inh 0.78
CYP2c19-sub 0.901
CYP2c9-inh 0.379
CYP2c9-sub 0.802
CYP2d6-inh 0.55
CYP2d6-sub 0.885
CYP3a4-inh 0.277
CYP3a4-sub 0.634
CL 8.329
T12 0.502
hERG 0.037
Ames 0.005
ROA 0.038
SkinSen 0.383
Carcinogencity 0.16
EI 0.99
Respiratory 0.141
NR-Aromatase 0.008
Antiviral No
Prediction 0.786482