Chemoinformaics analysis of (Z)-HEXADEC-9-ENOIC-ACID


Molecular Weight 1660.71 nRot 85
Heavy Atom Molecular Weight 1465.15 nRig 2
Exact Molecular Weight 1659.46 nRing 0
Solubility: LogS -6.362 nHRing 0
Solubility: LogP 8.712 No. of Aliphatic Rings 0
Acid Count 6 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 312 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 118 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 194 No. of Saturated Hetero Cycles 0
No. of Carbon atom 106 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 6 APOL 316.002
nHD 6 BPOL 199.83
QED 0.194
Synth 2.099
Natural Product Likeliness 0.725
NR-PPAR-gamma 0.978
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.007
CACO-2 -5.055
MDCK 0.0000178
BBB 0.028
PPB 0.99173
VDSS 1.141
FU 0.0101924
CYP1A2-inh 0.232
CYP1A2-sub 0.165
CYP2c19-inh 0.26
CYP2c19-sub 0.058
CYP2c9-inh 0.116
CYP2c9-sub 0.993
CYP2d6-inh 0.014
CYP2d6-sub 0.046
CYP3a4-inh 0.092
CYP3a4-sub 0.01
CL 2.605
T12 0.309
hERG 0.083
Ames 0.004
ROA 0.011
SkinSen 0.961
Carcinogencity 0.059
EI 0.939
Respiratory 0.654
NR-Aromatase 0.214
Antiviral Yes
Prediction 0.586967