Chemoinformaics analysis of 1-(4-HYDROXYPHENYL)-7-PHENYLHEPTANE-3,5-DIOL


Molecular Weight 300.398 nRot 8
Heavy Atom Molecular Weight 276.206 nRig 12
Exact Molecular Weight 300.173 nRing 2
Solubility: LogS -3.766 nHRing 0
Solubility: LogP 2.913 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 50.139
nHD 3 BPOL 24.077
QED 0.702
Synth 2.648
Natural Product Likeliness 0.706
NR-PPAR-gamma 0.892
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.987
HIA 0.901
CACO-2 -4.812
MDCK 0.0000142
BBB 0.262
PPB 0.95243
VDSS 1.141
FU 0.0207822
CYP1A2-inh 0.586
CYP1A2-sub 0.289
CYP2c19-inh 0.921
CYP2c19-sub 0.151
CYP2c9-inh 0.673
CYP2c9-sub 0.904
CYP2d6-inh 0.326
CYP2d6-sub 0.507
CYP3a4-inh 0.045
CYP3a4-sub 0.677
CL 14.801
T12 0.847
hERG 0.197
Ames 0.026
ROA 0.035
SkinSen 0.94
Carcinogencity 0.269
EI 0.92
Respiratory 0.053
NR-Aromatase 0.042
Antiviral No
Prediction 0.658807