Chemoinformaics analysis of 14-Methylpentadecanoic acid


Molecular Weight 256.43 nRot 13
Heavy Atom Molecular Weight 224.174 nRig 15
Exact Molecular Weight 256.24 nRing 0
Solubility: LogS -3.924 nHRing 0
Solubility: LogP 2.9 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 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 16 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 49.6614
nHD 1 BPOL 32.9706
QED 0.431
Synth 4.03
Natural Product Likeliness 1.597
NR-PPAR-gamma 0.948
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.035
Pgp-sub 0.467
HIA 0.935
CACO-2 -4.975
MDCK 0.00000808
BBB 0.153
PPB 0.841109
VDSS 1.134
FU 0.171504
CYP1A2-inh 0.073
CYP1A2-sub 0.094
CYP2c19-inh 0.063
CYP2c19-sub 0.074
CYP2c9-inh 0.045
CYP2c9-sub 0.774
CYP2d6-inh 0.188
CYP2d6-sub 0.169
CYP3a4-inh 0.432
CYP3a4-sub 0.2
CL 9.927
T12 0.305
hERG 0.011
Ames 0.337
ROA 0.221
SkinSen 0.2
Carcinogencity 0.274
EI 0.039
Respiratory 0.319
NR-Aromatase 0.045
Antiviral Yes
Prediction 0.711942