Chemoinformaics analysis of HEXADECANEDIOIC ACID


Molecular Weight 286.412 nRot 15
Heavy Atom Molecular Weight 256.172 nRig 9
Exact Molecular Weight 286.214 nRing 0
Solubility: LogS -4.098 nHRing 0
Solubility: LogP 4.54 No. of Aliphatic Rings 0
Acid Count 2 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 20 No. of Aromatic Carbocycles 0
nHetero 4 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 4 No. of Arom Bond 0
nHA 2 APOL 49.9318
nHD 2 BPOL 31.8322
QED 0.551
Synth 4.203
Natural Product Likeliness 2.578
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.776
Pgp-sub 0
HIA 0.015
CACO-2 -4.555
MDCK 0.0000208
BBB 0.834
PPB 0.853657
VDSS 1.85
FU 0.136759
CYP1A2-inh 0.112
CYP1A2-sub 0.217
CYP2c19-inh 0.204
CYP2c19-sub 0.902
CYP2c9-inh 0.244
CYP2c9-sub 0.38
CYP2d6-inh 0.038
CYP2d6-sub 0.426
CYP3a4-inh 0.692
CYP3a4-sub 0.374
CL 3.926
T12 0.138
hERG 0.013
Ames 0.003
ROA 0.014
SkinSen 0.143
Carcinogencity 0.117
EI 0.682
Respiratory 0.896
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.57311