Chemoinformaics analysis of 10, 16-dihydroxyhexadecanoic acid


Molecular Weight 288.428 nRot 15
Heavy Atom Molecular Weight 256.172 nRig 1
Exact Molecular Weight 288.23 nRing 0
Solubility: LogS -3.109 nHRing 0
Solubility: LogP 3.126 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 0.403
Synth 2.496
Natural Product Likeliness 0.957
NR-PPAR-gamma 0.973
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.091
Pgp-sub 0.006
HIA 0.053
CACO-2 -5.344
MDCK 0.0000482
BBB 0.701
PPB 0.898587
VDSS 0.46
FU 0.0544574
CYP1A2-inh 0.039
CYP1A2-sub 0.182
CYP2c19-inh 0.017
CYP2c19-sub 0.063
CYP2c9-inh 0.044
CYP2c9-sub 0.97
CYP2d6-inh 0.003
CYP2d6-sub 0.064
CYP3a4-inh 0.007
CYP3a4-sub 0.016
CL 7.812
T12 0.82
hERG 0.027
Ames 0.004
ROA 0.004
SkinSen 0.875
Carcinogencity 0.085
EI 0.969
Respiratory 0.057
NR-Aromatase 0.174
Antiviral Yes
Prediction 0.661159