Chemoinformaics analysis of 2-Methyltetradecane


Molecular Weight 212.421 nRot 11
Heavy Atom Molecular Weight 180.165 nRig 20
Exact Molecular Weight 212.25 nRing 0
Solubility: LogS -7.052 nHRing 0
Solubility: LogP 7.663 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 0.436
Synth 4.388
Natural Product Likeliness 2.681
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.341
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.756
MDCK 0.00000863
BBB 0.84
PPB 0.98314
VDSS 1.963
FU 0.0148474
CYP1A2-inh 0.044
CYP1A2-sub 0.491
CYP2c19-inh 0.074
CYP2c19-sub 0.958
CYP2c9-inh 0.096
CYP2c9-sub 0.314
CYP2d6-inh 0.005
CYP2d6-sub 0.409
CYP3a4-inh 0.202
CYP3a4-sub 0.784
CL 16.686
T12 0.013
hERG 0.049
Ames 0.026
ROA 0.018
SkinSen 0.133
Carcinogencity 0.047
EI 0.01
Respiratory 0.536
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.741519