Chemoinformaics analysis of 16-Methylheptadecanoic acid


Molecular Weight 284.484 nRot 15
Heavy Atom Molecular Weight 248.196 nRig 1
Exact Molecular Weight 284.272 nRing 0
Solubility: LogS -5.9 nHRing 0
Solubility: LogP 7.382 No. of Aliphatic Rings 0
Acid Count 1 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 20 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 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 2 No. of Arom Bond 0
nHA 1 APOL 55.6685
nHD 1 BPOL 36.9835
QED 0.364
Synth 1.824
Natural Product Likeliness 0.495
NR-PPAR-gamma 0.967
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0
HIA 0.002
CACO-2 -4.935
MDCK 0.0000199
BBB 0.055
PPB 0.989815
VDSS 0.669
FU 0.0103857
CYP1A2-inh 0.219
CYP1A2-sub 0.185
CYP2c19-inh 0.218
CYP2c19-sub 0.148
CYP2c9-inh 0.2
CYP2c9-sub 0.993
CYP2d6-inh 0.006
CYP2d6-sub 0.032
CYP3a4-inh 0.027
CYP3a4-sub 0.021
CL 2.483
T12 0.481
hERG 0.044
Ames 0.004
ROA 0.022
SkinSen 0.907
Carcinogencity 0.053
EI 0.974
Respiratory 0.88
NR-Aromatase 0.031
Antiviral Yes
Prediction 0.572815