Chemoinformaics analysis of alpha,alpha-trimethylbenzyl alcohol


Molecular Weight 150.221 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 6
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -1.889 nHRing 0
Solubility: LogP 2.354 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 26.8371
nHD 1 BPOL 14.0449
QED 0.65
Synth 1.681
Natural Product Likeliness 0.058
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.008
HIA 0.004
CACO-2 -4.229
MDCK 0.0000228
BBB 0.786
PPB 0.735947
VDSS 3.299
FU 0.37035
CYP1A2-inh 0.753
CYP1A2-sub 0.872
CYP2c19-inh 0.617
CYP2c19-sub 0.808
CYP2c9-inh 0.179
CYP2c9-sub 0.555
CYP2d6-inh 0.192
CYP2d6-sub 0.737
CYP3a4-inh 0.023
CYP3a4-sub 0.474
CL 6.503
T12 0.489
hERG 0.041
Ames 0.007
ROA 0.039
SkinSen 0.146
Carcinogencity 0.441
EI 0.986
Respiratory 0.012
NR-Aromatase 0.006
Antiviral No
Prediction 0.888641