Chemoinformaics analysis of 2-Methylheptadecane


Molecular Weight 254.502 nRot 14
Heavy Atom Molecular Weight 216.198 nRig 47
Exact Molecular Weight 254.297 nRing 0
Solubility: LogS -4.486 nHRing 0
Solubility: LogP 4.105 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 55.3981
nHD 0 BPOL 38.1219
QED 0.246
Synth 7.117
Natural Product Likeliness 1.316
NR-PPAR-gamma 0.081
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.994
Pgp-sub 0.967
HIA 0.843
CACO-2 -5.424
MDCK 0.0000172
BBB 0.57
PPB 0.894647
VDSS 4.159
FU 0.090595
CYP1A2-inh 0.002
CYP1A2-sub 0.976
CYP2c19-inh 0.032
CYP2c19-sub 0.932
CYP2c9-inh 0.071
CYP2c9-sub 0.174
CYP2d6-inh 0.858
CYP2d6-sub 0.882
CYP3a4-inh 0.937
CYP3a4-sub 0.936
CL 6.41
T12 0.004
hERG 0.961
Ames 0.025
ROA 0.997
SkinSen 0.004
Carcinogencity 0.175
EI 0.005
Respiratory 0.951
NR-Aromatase 0.664
Antiviral Yes
Prediction 0.635309