Chemoinformaics analysis of 9-HYDROXY-HEXADEC-10-ENOIC-ACID


Molecular Weight 174.24 nRot 8
Heavy Atom Molecular Weight 156.096 nRig 1
Exact Molecular Weight 174.126 nRing 0
Solubility: LogS -1.238 nHRing 0
Solubility: LogP 1.311 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 29.4383
nHD 2 BPOL 18.9257
QED 0.551
Synth 1.706
Natural Product Likeliness 0.815
NR-PPAR-gamma 0.667
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.026
Pgp-sub 0.001
HIA 0.013
CACO-2 -5.236
MDCK 0.0000433
BBB 0.979
PPB 0.646934
VDSS 0.311
FU 0.40215
CYP1A2-inh 0.029
CYP1A2-sub 0.15
CYP2c19-inh 0.018
CYP2c19-sub 0.065
CYP2c9-inh 0.013
CYP2c9-sub 0.927
CYP2d6-inh 0.006
CYP2d6-sub 0.116
CYP3a4-inh 0.005
CYP3a4-sub 0.029
CL 6.209
T12 0.863
hERG 0.013
Ames 0.005
ROA 0.022
SkinSen 0.41
Carcinogencity 0.137
EI 0.988
Respiratory 0.053
NR-Aromatase 0.015
Antiviral No
Prediction 0.944874