Chemoinformaics analysis of Butylated hydroxytoluene


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 15
Exact Molecular Weight 220.183 nRing 1
Solubility: LogS -6.892 nHRing 0
Solubility: LogP 5.728 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 0.571
Synth 2.32
Natural Product Likeliness -1.265
NR-PPAR-gamma 0.987
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.008
HIA 0.004
CACO-2 -4.206
MDCK 0.0000091
BBB 0.015
PPB 1.01212
VDSS 1.935
FU 0.0138855
CYP1A2-inh 0.994
CYP1A2-sub 0.645
CYP2c19-inh 0.954
CYP2c19-sub 0.137
CYP2c9-inh 0.804
CYP2c9-sub 0.815
CYP2d6-inh 0.929
CYP2d6-sub 0.916
CYP3a4-inh 0.952
CYP3a4-sub 0.666
CL 2.019
T12 0.002
hERG 0.038
Ames 0.327
ROA 0.15
SkinSen 0.22
Carcinogencity 0.339
EI 0.932
Respiratory 0.461
NR-Aromatase 0.19
Antiviral Yes
Prediction 0.8283