Chemoinformaics analysis of 4-Methyltetradecane


Molecular Weight 212.421 nRot 11
Heavy Atom Molecular Weight 180.165 nRig 0
Exact Molecular Weight 212.25 nRing 0
Solubility: LogS -6.977 nHRing 0
Solubility: LogP 7.677 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 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 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 46.3874
nHD 0 BPOL 32.1026
QED 0.371
Synth 2.236
Natural Product Likeliness 0.764
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.568
MDCK 0.00000915
BBB 0.246
PPB 0.982144
VDSS 3.417
FU 0.0197901
CYP1A2-inh 0.582
CYP1A2-sub 0.205
CYP2c19-inh 0.448
CYP2c19-sub 0.264
CYP2c9-inh 0.23
CYP2c9-sub 0.929
CYP2d6-inh 0.213
CYP2d6-sub 0.062
CYP3a4-inh 0.205
CYP3a4-sub 0.071
CL 5.271
T12 0.078
hERG 0.137
Ames 0.006
ROA 0.028
SkinSen 0.942
Carcinogencity 0.038
EI 0.952
Respiratory 0.43
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.731519