Chemoinformaics analysis of 1,14-Tetradecanediol


Molecular Weight 230.392 nRot 13
Heavy Atom Molecular Weight 200.152 nRig 0
Exact Molecular Weight 230.225 nRing 0
Solubility: LogS -3.289 nHRing 0
Solubility: LogP 3.965 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 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 14 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 44.9878
nHD 2 BPOL 30.0962
QED 0.474
Synth 1.343
Natural Product Likeliness 0.387
NR-PPAR-gamma 0.136
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.016
HIA 0.008
CACO-2 -4.68
MDCK 0.0000257
BBB 0.216
PPB 0.916353
VDSS 1.128
FU 0.0479664
CYP1A2-inh 0.556
CYP1A2-sub 0.182
CYP2c19-inh 0.238
CYP2c19-sub 0.052
CYP2c9-inh 0.184
CYP2c9-sub 0.709
CYP2d6-inh 0.004
CYP2d6-sub 0.04
CYP3a4-inh 0.066
CYP3a4-sub 0.05
CL 7.696
T12 0.447
hERG 0.132
Ames 0.007
ROA 0.029
SkinSen 0.948
Carcinogencity 0.084
EI 0.97
Respiratory 0.172
NR-Aromatase 0.346
Antiviral Yes
Prediction 0.77664