Chemoinformaics analysis of 2,2-Dimethyltetradecane


Molecular Weight 226.448 nRot 10
Heavy Atom Molecular Weight 192.176 nRig 0
Exact Molecular Weight 226.266 nRing 0
Solubility: LogS -7.076 nHRing 0
Solubility: LogP 8.187 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 0 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 0 No. of Arom Bond 0
nHA 0 APOL 49.391
nHD 0 BPOL 34.109
QED 0.381
Synth 1.793
Natural Product Likeliness 0.149
NR-PPAR-gamma 0.043
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0
HIA 0.003
CACO-2 -4.626
MDCK 0.00000583
BBB 0.27
PPB 0.9913
VDSS 3.89
FU 0.0225
CYP1A2-inh 0.189
CYP1A2-sub 0.291
CYP2c19-inh 0.492
CYP2c19-sub 0.346
CYP2c9-inh 0.132
CYP2c9-sub 0.966
CYP2d6-inh 0.09
CYP2d6-sub 0.096
CYP3a4-inh 0.291
CYP3a4-sub 0.09
CL 4.513
T12 0.084
hERG 0.153
Ames 0.007
ROA 0.04
SkinSen 0.935
Carcinogencity 0.031
EI 0.934
Respiratory 0.54
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.603749