Chemoinformaics analysis of 1,3-Bis(p-hydroxyphenyl)pentane-1,4-diene


Molecular Weight 252.313 nRot 4
Heavy Atom Molecular Weight 236.185 nRig 14
Exact Molecular Weight 252.115 nRing 2
Solubility: LogS -3.061 nHRing 0
Solubility: LogP 3.569 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 40.6627
nHD 2 BPOL 16.0513
QED 0.805
Synth 2.92
Natural Product Likeliness 1.172
NR-PPAR-gamma 0.028
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.228
Pgp-sub 0.002
HIA 0.009
CACO-2 -4.701
MDCK 0.0000157
BBB 0.067
PPB 0.994814
VDSS 0.666
FU 0.00667312
CYP1A2-inh 0.926
CYP1A2-sub 0.561
CYP2c19-inh 0.87
CYP2c19-sub 0.107
CYP2c9-inh 0.708
CYP2c9-sub 0.966
CYP2d6-inh 0.879
CYP2d6-sub 0.901
CYP3a4-inh 0.762
CYP3a4-sub 0.353
CL 7.97
T12 0.819
hERG 0.095
Ames 0.429
ROA 0.339
SkinSen 0.82
Carcinogencity 0.274
EI 0.155
Respiratory 0.83
NR-Aromatase 0.273
Antiviral No
Prediction 0.758421