Chemoinformaics analysis of 18-HYDROXY-OCTADECENOIC-ACID


Molecular Weight 298.467 nRot 16
Heavy Atom Molecular Weight 264.195 nRig 2
Exact Molecular Weight 298.251 nRing 0
Solubility: LogS -3.587 nHRing 0
Solubility: LogP 5.951 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 0.308
Synth 2.123
Natural Product Likeliness 0.965
NR-PPAR-gamma 0.949
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.077
HIA 0.015
CACO-2 -5.124
MDCK 0.0000347
BBB 0.382
PPB 0.974009
VDSS 0.604
FU 0.0137862
CYP1A2-inh 0.191
CYP1A2-sub 0.161
CYP2c19-inh 0.087
CYP2c19-sub 0.065
CYP2c9-inh 0.203
CYP2c9-sub 0.911
CYP2d6-inh 0.006
CYP2d6-sub 0.063
CYP3a4-inh 0.021
CYP3a4-sub 0.026
CL 2.363
T12 0.586
hERG 0.042
Ames 0.004
ROA 0.017
SkinSen 0.976
Carcinogencity 0.063
EI 0.96
Respiratory 0.927
NR-Aromatase 0.211
Antiviral No
Prediction 0.58312