Chemoinformaics analysis of 2,6,10-trimethyltetradecane


Molecular Weight 240.475 nRot 11
Heavy Atom Molecular Weight 204.187 nRig 0
Exact Molecular Weight 240.282 nRing 0
Solubility: LogS -7.07 nHRing 0
Solubility: LogP 7.898 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 52.3945
nHD 0 BPOL 36.1155
QED 0.389
Synth 2.842
Natural Product Likeliness 0.58
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.036
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.463
MDCK 0.00000837
BBB 0.36
PPB 0.98309
VDSS 2.883
FU 0.0227934
CYP1A2-inh 0.332
CYP1A2-sub 0.195
CYP2c19-inh 0.375
CYP2c19-sub 0.643
CYP2c9-inh 0.353
CYP2c9-sub 0.943
CYP2d6-inh 0.073
CYP2d6-sub 0.033
CYP3a4-inh 0.169
CYP3a4-sub 0.112
CL 6.487
T12 0.046
hERG 0.047
Ames 0.004
ROA 0.018
SkinSen 0.932
Carcinogencity 0.038
EI 0.949
Respiratory 0.209
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.659526