Chemoinformaics analysis of 3-Methyltetradecane


Molecular Weight 212.421 nRot 11
Heavy Atom Molecular Weight 180.165 nRig 0
Exact Molecular Weight 212.25 nRing 0
Solubility: LogS -6.936 nHRing 0
Solubility: LogP 7.703 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 2.211
Natural Product Likeliness 0.742
NR-PPAR-gamma 0.022
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0
HIA 0.002
CACO-2 -4.602
MDCK 0.00000823
BBB 0.238
PPB 0.98008
VDSS 3.393
FU 0.0169573
CYP1A2-inh 0.608
CYP1A2-sub 0.208
CYP2c19-inh 0.459
CYP2c19-sub 0.192
CYP2c9-inh 0.216
CYP2c9-sub 0.908
CYP2d6-inh 0.207
CYP2d6-sub 0.048
CYP3a4-inh 0.218
CYP3a4-sub 0.08
CL 5.278
T12 0.077
hERG 0.128
Ames 0.007
ROA 0.033
SkinSen 0.938
Carcinogencity 0.04
EI 0.953
Respiratory 0.442
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.731519