Chemoinformaics analysis of 15-METHYL-HEXADECANOIC-ACID


Molecular Weight 323.565 nRot 14
Heavy Atom Molecular Weight 282.237 nRig 5
Exact Molecular Weight 323.319 nRing 1
Solubility: LogS -7.089 nHRing 1
Solubility: LogP 8.474 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 64.3105
nHD 0 BPOL 44.0075
QED 0.318
Synth 2.541
Natural Product Likeliness 0.504
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.002
CACO-2 -4.843
MDCK 0.000009
BBB 0.819
PPB 0.957437
VDSS 3.856
FU 0.0384127
CYP1A2-inh 0.111
CYP1A2-sub 0.293
CYP2c19-inh 0.535
CYP2c19-sub 0.776
CYP2c9-inh 0.099
CYP2c9-sub 0.942
CYP2d6-inh 0.944
CYP2d6-sub 0.215
CYP3a4-inh 0.646
CYP3a4-sub 0.219
CL 3.524
T12 0.051
hERG 0.035
Ames 0.005
ROA 0.013
SkinSen 0.952
Carcinogencity 0.077
EI 0.853
Respiratory 0.893
NR-Aromatase 0.033
Antiviral Yes
Prediction 0.568357