Chemoinformaics analysis of Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, methylcarbamate


Molecular Weight 277.408 nRot 1
Heavy Atom Molecular Weight 250.192 nRig 7
Exact Molecular Weight 277.204 nRing 1
Solubility: LogS -4.853 nHRing 0
Solubility: LogP 4.778 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 49.0974
nHD 1 BPOL 30.2606
QED 0.83
Synth 2.404
Natural Product Likeliness -0.08
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.736
Pgp-sub 0.008
HIA 0.947
CACO-2 -5.133
MDCK 0.0000114
BBB 0.765
PPB 0.974306
VDSS 0.919
FU 0.0577133
CYP1A2-inh 0.899
CYP1A2-sub 0.925
CYP2c19-inh 0.812
CYP2c19-sub 0.916
CYP2c9-inh 0.573
CYP2c9-sub 0.787
CYP2d6-inh 0.757
CYP2d6-sub 0.874
CYP3a4-inh 0.66
CYP3a4-sub 0.657
CL 8.714
T12 0.388
hERG 0.024
Ames 0.009
ROA 0.974
SkinSen 0.577
Carcinogencity 0.059
EI 0.136
Respiratory 0.932
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.617761