Chemoinformaics analysis of 9-D-HYDROXY-CIS-12-OCTADECANOIC-ACID


Molecular Weight 256.43 nRot 14
Heavy Atom Molecular Weight 224.174 nRig 1
Exact Molecular Weight 256.24 nRing 0
Solubility: LogS -5.223 nHRing 0
Solubility: LogP 6.732 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 49.6614
nHD 1 BPOL 32.9706
QED 0.413
Synth 1.691
Natural Product Likeliness 0.385
NR-PPAR-gamma 0.979
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0
HIA 0.005
CACO-2 -5.027
MDCK 0.0000247
BBB 0.06
PPB 0.98955
VDSS 0.608
FU 0.0100727
CYP1A2-inh 0.3
CYP1A2-sub 0.194
CYP2c19-inh 0.203
CYP2c19-sub 0.11
CYP2c9-inh 0.174
CYP2c9-sub 0.989
CYP2d6-inh 0.008
CYP2d6-sub 0.054
CYP3a4-inh 0.024
CYP3a4-sub 0.019
CL 2.377
T12 0.61
hERG 0.056
Ames 0.005
ROA 0.029
SkinSen 0.899
Carcinogencity 0.064
EI 0.978
Respiratory 0.891
NR-Aromatase 0.041
Antiviral Yes
Prediction 0.746245