Chemoinformaics analysis of TRANS-5-OCTADECENOIC ACID


Molecular Weight 282.468 nRot 15
Heavy Atom Molecular Weight 248.196 nRig 2
Exact Molecular Weight 282.256 nRing 0
Solubility: LogS -5.595 nHRing 0
Solubility: LogP 7.146 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 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 2 No. of Arom Bond 0
nHA 1 APOL 54.335
nHD 1 BPOL 34.977
QED 0.291
Synth 2.038
Natural Product Likeliness 0.899
NR-PPAR-gamma 0.983
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.007
CACO-2 -4.921
MDCK 0.0000234
BBB 0.101
PPB 0.987728
VDSS 0.736
FU 0.0125663
CYP1A2-inh 0.322
CYP1A2-sub 0.183
CYP2c19-inh 0.174
CYP2c19-sub 0.069
CYP2c9-inh 0.261
CYP2c9-sub 0.989
CYP2d6-inh 0.007
CYP2d6-sub 0.068
CYP3a4-inh 0.052
CYP3a4-sub 0.017
CL 2.505
T12 0.533
hERG 0.038
Ames 0.004
ROA 0.016
SkinSen 0.95
Carcinogencity 0.083
EI 0.972
Respiratory 0.708
NR-Aromatase 0.153
Antiviral Yes
Prediction 0.576912