Chemoinformaics analysis of 5-(8,11-PENTADECADIENYL)-1,3-BENZENEDIOL


Molecular Weight 316.485 nRot 12
Heavy Atom Molecular Weight 284.229 nRig 8
Exact Molecular Weight 316.24 nRing 1
Solubility: LogS -3.94 nHRing 0
Solubility: LogP 6.974 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 58.0114
nHD 2 BPOL 32.1026
QED 0.352
Synth 2.564
Natural Product Likeliness 1.325
NR-PPAR-gamma 0.952
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.005
HIA 0.007
CACO-2 -4.773
MDCK 0.0000137
BBB 0.529
PPB 0.982865
VDSS 4.728
FU 0.0161577
CYP1A2-inh 0.97
CYP1A2-sub 0.17
CYP2c19-inh 0.918
CYP2c19-sub 0.062
CYP2c9-inh 0.661
CYP2c9-sub 0.983
CYP2d6-inh 0.955
CYP2d6-sub 0.632
CYP3a4-inh 0.748
CYP3a4-sub 0.063
CL 9.598
T12 0.725
hERG 0.048
Ames 0.026
ROA 0.014
SkinSen 0.97
Carcinogencity 0.121
EI 0.976
Respiratory 0.66
NR-Aromatase 0.859
Antiviral Yes
Prediction 0.561334