Chemoinformaics analysis of 2-HYDROXY-6-PENTADECYLBENZOIC ACID


Molecular Weight 348.527 nRot 15
Heavy Atom Molecular Weight 312.239 nRig 6
Exact Molecular Weight 348.266 nRing 1
Solubility: LogS -5.31 nHRing 0
Solubility: LogP 5.399 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 2 APOL 63.1505
nHD 2 BPOL 36.9835
QED 0.756
Synth 2.16
Natural Product Likeliness 0.041
NR-PPAR-gamma 0.943
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.7
Pgp-sub 0.005
HIA 0.922
CACO-2 -5.273
MDCK 0.0000104
BBB 0.369
PPB 0.999838
VDSS 5.204
FU 0.0305478
CYP1A2-inh 0.791
CYP1A2-sub 0.939
CYP2c19-inh 0.606
CYP2c19-sub 0.82
CYP2c9-inh 0.475
CYP2c9-sub 0.764
CYP2d6-inh 0.849
CYP2d6-sub 0.801
CYP3a4-inh 0.496
CYP3a4-sub 0.696
CL 5.342
T12 0.274
hERG 0.009
Ames 0.005
ROA 0.1
SkinSen 0.795
Carcinogencity 0.024
EI 0.953
Respiratory 0.601
NR-Aromatase 0.031
Antiviral Yes
Prediction 0.626958