Chemoinformaics analysis of Fatty Alcohol Hexadecanol


Molecular Weight 242.447 nRot 14
Heavy Atom Molecular Weight 208.175 nRig 0
Exact Molecular Weight 242.261 nRing 0
Solubility: LogS -6.475 nHRing 0
Solubility: LogP 6.773 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 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 1 No. of Arom Bond 0
nHA 1 APOL 50.193
nHD 1 BPOL 34.109
QED 0.401
Synth 1.536
Natural Product Likeliness 0.442
NR-PPAR-gamma 0.264
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.728
MDCK 0.0000155
BBB 0.129
PPB 0.974053
VDSS 2.697
FU 0.0164339
CYP1A2-inh 0.416
CYP1A2-sub 0.195
CYP2c19-inh 0.365
CYP2c19-sub 0.056
CYP2c9-inh 0.132
CYP2c9-sub 0.939
CYP2d6-inh 0.025
CYP2d6-sub 0.049
CYP3a4-inh 0.166
CYP3a4-sub 0.043
CL 5.716
T12 0.147
hERG 0.227
Ames 0.006
ROA 0.021
SkinSen 0.953
Carcinogencity 0.043
EI 0.934
Respiratory 0.51
NR-Aromatase 0.126
Antiviral Yes
Prediction 0.713467