Chemoinformaics analysis of 1,16-Hexadecanediol


Molecular Weight 258.446 nRot 15
Heavy Atom Molecular Weight 224.174 nRig 0
Exact Molecular Weight 258.256 nRing 0
Solubility: LogS -4.271 nHRing 0
Solubility: LogP 4.93 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 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 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 2 No. of Arom Bond 0
nHA 2 APOL 50.995
nHD 2 BPOL 34.109
QED 0.427
Synth 1.295
Natural Product Likeliness 0.344
NR-PPAR-gamma 0.326
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.013
HIA 0.008
CACO-2 -4.8
MDCK 0.0000216
BBB 0.076
PPB 0.953926
VDSS 1.494
FU 0.022873
CYP1A2-inh 0.466
CYP1A2-sub 0.176
CYP2c19-inh 0.262
CYP2c19-sub 0.049
CYP2c9-inh 0.154
CYP2c9-sub 0.814
CYP2d6-inh 0.005
CYP2d6-sub 0.034
CYP3a4-inh 0.104
CYP3a4-sub 0.04
CL 7.163
T12 0.308
hERG 0.183
Ames 0.006
ROA 0.023
SkinSen 0.955
Carcinogencity 0.065
EI 0.951
Respiratory 0.252
NR-Aromatase 0.352
Antiviral Yes
Prediction 0.722596