Chemoinformaics analysis of HEXADECANOIC ACID, METHYL ESTER


Molecular Weight 270.457 nRot 14
Heavy Atom Molecular Weight 236.185 nRig 1
Exact Molecular Weight 270.256 nRing 0
Solubility: LogS -6.655 nHRing 0
Solubility: LogP 7.184 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 2 APOL 52.665
nHD 0 BPOL 36.713
QED 0.301
Synth 1.742
Natural Product Likeliness 0.253
NR-PPAR-gamma 0.122
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.033
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.773
MDCK 0.0000161
BBB 0.388
PPB 0.972545
VDSS 2.026
FU 0.0152059
CYP1A2-inh 0.613
CYP1A2-sub 0.207
CYP2c19-inh 0.471
CYP2c19-sub 0.101
CYP2c9-inh 0.232
CYP2c9-sub 0.941
CYP2d6-inh 0.13
CYP2d6-sub 0.065
CYP3a4-inh 0.38
CYP3a4-sub 0.065
CL 4.995
T12 0.281
hERG 0.234
Ames 0.006
ROA 0.026
SkinSen 0.955
Carcinogencity 0.063
EI 0.97
Respiratory 0.907
NR-Aromatase 0.032
Antiviral Yes
Prediction 0.647615