Chemoinformaics analysis of Selina-1,3,5(11)-trien-8-one


Molecular Weight 216.324 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 216.151 nRing 2
Solubility: LogS -4.004 nHRing 0
Solubility: LogP 3.84 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
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 15 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 39.1879
nHD 0 BPOL 20.9321
QED 0.609
Synth 4.201
Natural Product Likeliness 2.175
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.922
Pgp-sub 0.007
HIA 0.006
CACO-2 -4.605
MDCK 0.0000375
BBB 0.071
PPB 0.931609
VDSS 1.257
FU 0.0751106
CYP1A2-inh 0.728
CYP1A2-sub 0.725
CYP2c19-inh 0.706
CYP2c19-sub 0.852
CYP2c9-inh 0.375
CYP2c9-sub 0.085
CYP2d6-inh 0.611
CYP2d6-sub 0.054
CYP3a4-inh 0.863
CYP3a4-sub 0.678
CL 7.872
T12 0.246
hERG 0.004
Ames 0.015
ROA 0.146
SkinSen 0.405
Carcinogencity 0.932
EI 0.156
Respiratory 0.978
NR-Aromatase 0.689
Antiviral Yes
Prediction 0.77284