Chemoinformaics analysis of 9,16-Dihydroxyhexadecanoic acid


Molecular Weight 288.428 nRot 15
Heavy Atom Molecular Weight 256.172 nRig 11
Exact Molecular Weight 288.23 nRing 0
Solubility: LogS -3.232 nHRing 0
Solubility: LogP 4.055 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 4 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 4 No. of Arom Bond 0
nHA 3 APOL 51.2654
nHD 3 BPOL 32.9706
QED 0.663
Synth 3.788
Natural Product Likeliness 2.528
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.057
Pgp-sub 0
HIA 0.004
CACO-2 -4.489
MDCK 0.0000145
BBB 0.758
PPB 0.942229
VDSS 2.06
FU 0.0324427
CYP1A2-inh 0.073
CYP1A2-sub 0.554
CYP2c19-inh 0.128
CYP2c19-sub 0.928
CYP2c9-inh 0.132
CYP2c9-sub 0.56
CYP2d6-inh 0.026
CYP2d6-sub 0.193
CYP3a4-inh 0.11
CYP3a4-sub 0.285
CL 9.095
T12 0.162
hERG 0.007
Ames 0.004
ROA 0.022
SkinSen 0.061
Carcinogencity 0.073
EI 0.881
Respiratory 0.499
NR-Aromatase 0.096
Antiviral Yes
Prediction 0.662659