Chemoinformaics analysis of 16-HYDROXY-HEXADECANOIC-ACID


Molecular Weight 325.537 nRot 15
Heavy Atom Molecular Weight 286.225 nRig 5
Exact Molecular Weight 325.298 nRing 1
Solubility: LogS -6.322 nHRing 1
Solubility: LogP 6.716 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 39 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 62.1089
nHD 1 BPOL 42.0011
QED 0.395
Synth 2.552
Natural Product Likeliness 0.541
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.79
MDCK 0.0000148
BBB 0.346
PPB 0.854845
VDSS 2.249
FU 0.120077
CYP1A2-inh 0.184
CYP1A2-sub 0.339
CYP2c19-inh 0.358
CYP2c19-sub 0.144
CYP2c9-inh 0.061
CYP2c9-sub 0.856
CYP2d6-inh 0.862
CYP2d6-sub 0.167
CYP3a4-inh 0.633
CYP3a4-sub 0.178
CL 3.824
T12 0.137
hERG 0.031
Ames 0.005
ROA 0.013
SkinSen 0.952
Carcinogencity 0.132
EI 0.823
Respiratory 0.946
NR-Aromatase 0.319
Antiviral Yes
Prediction 0.594568