Chemoinformaics analysis of 3,12-DIHYDROXYHEXADECANOIC ACID


Molecular Weight 288.428 nRot 14
Heavy Atom Molecular Weight 256.172 nRig 1
Exact Molecular Weight 288.23 nRing 0
Solubility: LogS -3.332 nHRing 0
Solubility: LogP 3.567 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 0.428
Synth 2.878
Natural Product Likeliness 0.969
NR-PPAR-gamma 0.984
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.024
Pgp-sub 0.091
HIA 0.206
CACO-2 -5.213
MDCK 0.0000465
BBB 0.588
PPB 0.900928
VDSS 0.388
FU 0.0669621
CYP1A2-inh 0.042
CYP1A2-sub 0.479
CYP2c19-inh 0.02
CYP2c19-sub 0.469
CYP2c9-inh 0.059
CYP2c9-sub 0.975
CYP2d6-inh 0.005
CYP2d6-sub 0.071
CYP3a4-inh 0.007
CYP3a4-sub 0.028
CL 10.957
T12 0.796
hERG 0.019
Ames 0.007
ROA 0.003
SkinSen 0.654
Carcinogencity 0.058
EI 0.96
Respiratory 0.113
NR-Aromatase 0.11
Antiviral Yes
Prediction 0.683317