Chemoinformaics analysis of E-2-Tetradecen-1-ol


Molecular Weight 212.377 nRot 11
Heavy Atom Molecular Weight 184.153 nRig 0
Exact Molecular Weight 212.214 nRing 0
Solubility: LogS -0.387 nHRing 0
Solubility: LogP 1.041 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 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 1 No. of Arom Bond 0
nHA 1 APOL 42.8522
nHD 1 BPOL 28.0898
QED 0.537
Synth 2.361
Natural Product Likeliness 0.632
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.909
HIA 0.007
CACO-2 -4.192
MDCK 0.0000823
BBB 0.883
PPB 0.212069
VDSS 1.102
FU 0.664324
CYP1A2-inh 0.272
CYP1A2-sub 0.741
CYP2c19-inh 0.036
CYP2c19-sub 0.776
CYP2c9-inh 0.016
CYP2c9-sub 0.385
CYP2d6-inh 0.011
CYP2d6-sub 0.398
CYP3a4-inh 0.008
CYP3a4-sub 0.235
CL 11.28
T12 0.771
hERG 0.022
Ames 0.008
ROA 0.027
SkinSen 0.162
Carcinogencity 0.27
EI 0.994
Respiratory 0.093
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.797128