Chemoinformaics analysis of (Z)-HEXADEC-11-ENOIC ACID


Molecular Weight 254.414 nRot 13
Heavy Atom Molecular Weight 224.174 nRig 2
Exact Molecular Weight 254.225 nRing 0
Solubility: LogS -4.791 nHRing 0
Solubility: LogP 6.291 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 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 30 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 48.3278
nHD 1 BPOL 30.9642
QED 0.356
Synth 2.04
Natural Product Likeliness 1.045
NR-PPAR-gamma 0.981
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.86
MDCK 0.0000255
BBB 0.214
PPB 0.983933
VDSS 0.531
FU 0.0138496
CYP1A2-inh 0.256
CYP1A2-sub 0.189
CYP2c19-inh 0.089
CYP2c19-sub 0.118
CYP2c9-inh 0.331
CYP2c9-sub 0.988
CYP2d6-inh 0.006
CYP2d6-sub 0.085
CYP3a4-inh 0.037
CYP3a4-sub 0.02
CL 2.586
T12 0.673
hERG 0.027
Ames 0.005
ROA 0.019
SkinSen 0.943
Carcinogencity 0.099
EI 0.978
Respiratory 0.672
NR-Aromatase 0.11
Antiviral Yes
Prediction 0.747059