Chemoinformaics analysis of 5-Methyltetradecane


Molecular Weight 212.421 nRot 11
Heavy Atom Molecular Weight 180.165 nRig 0
Exact Molecular Weight 212.25 nRing 0
Solubility: LogS -6.966 nHRing 0
Solubility: LogP 7.662 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 2.222
Natural Product Likeliness 0.685
NR-PPAR-gamma 0.023
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0
HIA 0.002
CACO-2 -4.57
MDCK 0.00000904
BBB 0.238
PPB 0.982274
VDSS 3.363
FU 0.0195649
CYP1A2-inh 0.588
CYP1A2-sub 0.205
CYP2c19-inh 0.446
CYP2c19-sub 0.255
CYP2c9-inh 0.219
CYP2c9-sub 0.924
CYP2d6-inh 0.217
CYP2d6-sub 0.056
CYP3a4-inh 0.208
CYP3a4-sub 0.071
CL 5.342
T12 0.079
hERG 0.137
Ames 0.006
ROA 0.026
SkinSen 0.943
Carcinogencity 0.039
EI 0.945
Respiratory 0.43
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.731519