Chemoinformaics analysis of 1,5,7-Octatrien-3-ol


Molecular Weight 124.183 nRot 4
Heavy Atom Molecular Weight 112.087 nRig 3
Exact Molecular Weight 124.089 nRing 0
Solubility: LogS -0.757 nHRing 0
Solubility: LogP 1.57 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 22.1635
nHD 1 BPOL 12.0385
QED 0.446
Synth 4.087
Natural Product Likeliness 3.022
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.01
CACO-2 -4.45
MDCK 0.0000317
BBB 0.983
PPB 0.456258
VDSS 1.174
FU 0.603863
CYP1A2-inh 0.043
CYP1A2-sub 0.309
CYP2c19-inh 0.028
CYP2c19-sub 0.815
CYP2c9-inh 0.015
CYP2c9-sub 0.722
CYP2d6-inh 0.006
CYP2d6-sub 0.819
CYP3a4-inh 0.012
CYP3a4-sub 0.266
CL 7.008
T12 0.762
hERG 0.01
Ames 0.285
ROA 0.766
SkinSen 0.933
Carcinogencity 0.859
EI 0.984
Respiratory 0.956
NR-Aromatase 0.038
Antiviral No
Prediction 0.956486