Chemoinformaics analysis of Hepta-3,5-dien-2-one


Molecular Weight 110.156 nRot 2
Heavy Atom Molecular Weight 100.076 nRig 3
Exact Molecular Weight 110.073 nRing 0
Solubility: LogS -1.155 nHRing 0
Solubility: LogP 1.347 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 19.1599
nHD 0 BPOL 10.9001
QED 0.39
Synth 2.937
Natural Product Likeliness 1.692
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.337
MDCK 0.0000318
BBB 0.945
PPB 0.722642
VDSS 1.229
FU 0.279515
CYP1A2-inh 0.261
CYP1A2-sub 0.424
CYP2c19-inh 0.037
CYP2c19-sub 0.84
CYP2c9-inh 0.012
CYP2c9-sub 0.321
CYP2d6-inh 0.004
CYP2d6-sub 0.8
CYP3a4-inh 0.007
CYP3a4-sub 0.327
CL 5.857
T12 0.797
hERG 0.021
Ames 0.797
ROA 0.917
SkinSen 0.969
Carcinogencity 0.737
EI 0.99
Respiratory 0.962
NR-Aromatase 0.051
Antiviral No
Prediction 0.950251