Chemoinformaics analysis of (S)-1,7-Bis(4-hydroxyphenyl)-5-hydroxyheptan-3-one


Molecular Weight 314.381 nRot 8
Heavy Atom Molecular Weight 292.205 nRig 13
Exact Molecular Weight 314.152 nRing 2
Solubility: LogS -2.503 nHRing 0
Solubility: LogP 2.163 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 4 No. of Arom Bond 12
nHA 4 APOL 49.6074
nHD 3 BPOL 22.9386
QED 0.7
Synth 2.536
Natural Product Likeliness 1.112
NR-PPAR-gamma 0.874
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.324
Pgp-sub 0.996
HIA 0.171
CACO-2 -4.854
MDCK 0.0000141
BBB 0.066
PPB 0.881276
VDSS 0.827
FU 0.0788164
CYP1A2-inh 0.428
CYP1A2-sub 0.301
CYP2c19-inh 0.912
CYP2c19-sub 0.092
CYP2c9-inh 0.813
CYP2c9-sub 0.96
CYP2d6-inh 0.786
CYP2d6-sub 0.889
CYP3a4-inh 0.21
CYP3a4-sub 0.364
CL 17.644
T12 0.929
hERG 0.142
Ames 0.113
ROA 0.214
SkinSen 0.851
Carcinogencity 0.203
EI 0.647
Respiratory 0.08
NR-Aromatase 0.08
Antiviral No
Prediction 0.677626