Chemoinformaics analysis of 18-Hydroxy-9-octadecenoic acid


Molecular Weight 298.467 nRot 16
Heavy Atom Molecular Weight 264.195 nRig 34
Exact Molecular Weight 298.251 nRing 0
Solubility: LogS 0.141 nHRing 0
Solubility: LogP -3.562 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 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 3 No. of Arom Bond 0
nHA 2 APOL 55.137
nHD 2 BPOL 34.977
QED 0.101
Synth 6.003
Natural Product Likeliness 1.855
NR-PPAR-gamma 0.028
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.989
HIA 0.998
CACO-2 -7.048
MDCK 0.000312286
BBB 0.268
PPB 0.21484
VDSS 0.533
FU 0.576105
CYP1A2-inh 0.001
CYP1A2-sub 0.001
CYP2c19-inh 0.003
CYP2c19-sub 0.025
CYP2c9-inh 0.003
CYP2c9-sub 0.066
CYP2d6-inh 0.001
CYP2d6-sub 0.05
CYP3a4-inh 0.007
CYP3a4-sub 0
CL 1.303
T12 0.833
hERG 0.005
Ames 0.006
ROA 0.12
SkinSen 0.768
Carcinogencity 0.049
EI 0.004
Respiratory 0.683
NR-Aromatase 0.01
Antiviral No
Prediction 0.58312