Chemoinformaics analysis of 1,7-DIPHENYLHEPT-4-EN-3-ONE


Molecular Weight 264.368 nRot 7
Heavy Atom Molecular Weight 244.208 nRig 14
Exact Molecular Weight 264.151 nRing 2
Solubility: LogS -4.997 nHRing 0
Solubility: LogP 4.32 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 1 No. of Arom Bond 12
nHA 1 APOL 45.8679
nHD 0 BPOL 20.9321
QED 0.678
Synth 1.855
Natural Product Likeliness 0.966
NR-PPAR-gamma 0.286
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.969
Pgp-sub 0.039
HIA 0.004
CACO-2 -4.737
MDCK 0.0000169
BBB 0.287
PPB 0.980897
VDSS 0.713
FU 0.00479792
CYP1A2-inh 0.961
CYP1A2-sub 0.48
CYP2c19-inh 0.957
CYP2c19-sub 0.091
CYP2c9-inh 0.905
CYP2c9-sub 0.28
CYP2d6-inh 0.34
CYP2d6-sub 0.441
CYP3a4-inh 0.372
CYP3a4-sub 0.495
CL 8.096
T12 0.753
hERG 0.318
Ames 0.073
ROA 0.03
SkinSen 0.968
Carcinogencity 0.366
EI 0.981
Respiratory 0.921
NR-Aromatase 0.025
Antiviral No
Prediction 0.689464