Chemoinformaics analysis of 9,14-Dihydroxyoctadecanoic acid


Molecular Weight 316.482 nRot 16
Heavy Atom Molecular Weight 280.194 nRig 7
Exact Molecular Weight 316.261 nRing 0
Solubility: LogS -3.475 nHRing 0
Solubility: LogP 3.523 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 57.2725
nHD 3 BPOL 36.9835
QED 0.523
Synth 1.323
Natural Product Likeliness -0.32
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0
HIA 0.003
CACO-2 -4.258
MDCK 0.0000279
BBB 0.232
PPB 0.951121
VDSS 1.444
FU 0.0505946
CYP1A2-inh 0.986
CYP1A2-sub 0.659
CYP2c19-inh 0.92
CYP2c19-sub 0.105
CYP2c9-inh 0.574
CYP2c9-sub 0.398
CYP2d6-inh 0.069
CYP2d6-sub 0.131
CYP3a4-inh 0.064
CYP3a4-sub 0.176
CL 11.927
T12 0.794
hERG 0.143
Ames 0.006
ROA 0.015
SkinSen 0.666
Carcinogencity 0.101
EI 0.991
Respiratory 0.094
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.582333