Chemoinformaics analysis of (9Z,12Z)-OCTADECA-9,12-DIENOIC ACID


Molecular Weight 280.452 nRot 14
Heavy Atom Molecular Weight 248.196 nRig 2
Exact Molecular Weight 280.24 nRing 0
Solubility: LogS 0.523 nHRing 0
Solubility: LogP -1.221 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 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 32 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 53.0014
nHD 1 BPOL 32.9706
QED 0.598
Synth 2.042
Natural Product Likeliness -0.82
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.955
HIA 0.823
CACO-2 -4.539
MDCK 0.0000174
BBB 0.644
PPB 0.427222
VDSS 1.171
FU 0.550388
CYP1A2-inh 0.007
CYP1A2-sub 0.151
CYP2c19-inh 0.027
CYP2c19-sub 0.333
CYP2c9-inh 0.008
CYP2c9-sub 0.123
CYP2d6-inh 0.006
CYP2d6-sub 0.518
CYP3a4-inh 0.005
CYP3a4-sub 0.173
CL 5.622
T12 0.441
hERG 0.025
Ames 0.012
ROA 0.014
SkinSen 0.099
Carcinogencity 0.02
EI 0.4
Respiratory 0.006
NR-Aromatase 0.027
Antiviral Yes
Prediction 0.571581