Chemoinformaics analysis of 2-ETHYL-2-METHYLTRIDECAN-1-OL


Molecular Weight 242.447 nRot 12
Heavy Atom Molecular Weight 208.175 nRig 21
Exact Molecular Weight 242.261 nRing 0
Solubility: LogS -6.881 nHRing 0
Solubility: LogP 6.569 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 50.193
nHD 1 BPOL 34.109
QED 0.46
Synth 4.712
Natural Product Likeliness 2.996
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.98
Pgp-sub 0.012
HIA 0.006
CACO-2 -4.766
MDCK 0.00000751
BBB 0.621
PPB 0.999501
VDSS 1.565
FU 0.0131729
CYP1A2-inh 0.032
CYP1A2-sub 0.577
CYP2c19-inh 0.089
CYP2c19-sub 0.97
CYP2c9-inh 0.119
CYP2c9-sub 0.083
CYP2d6-inh 0.023
CYP2d6-sub 0.301
CYP3a4-inh 0.266
CYP3a4-sub 0.917
CL 13.668
T12 0.026
hERG 0.026
Ames 0.036
ROA 0.417
SkinSen 0.072
Carcinogencity 0.053
EI 0.012
Respiratory 0.903
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.674224