Chemoinformaics analysis of SELINA-3,11-DIEN-9-ONE


Molecular Weight 218.34 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 218.167 nRing 2
Solubility: LogS -3.956 nHRing 0
Solubility: LogP 3.86 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 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 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 40.5214
nHD 0 BPOL 22.9386
QED 0.61
Synth 4.158
Natural Product Likeliness 3.077
NR-PPAR-gamma 0.041
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.088
Pgp-sub 0
HIA 0.005
CACO-2 -4.512
MDCK 0.0000189
BBB 0.89
PPB 0.856715
VDSS 1.553
FU 0.103115
CYP1A2-inh 0.102
CYP1A2-sub 0.727
CYP2c19-inh 0.272
CYP2c19-sub 0.936
CYP2c9-inh 0.115
CYP2c9-sub 0.722
CYP2d6-inh 0.012
CYP2d6-sub 0.874
CYP3a4-inh 0.349
CYP3a4-sub 0.361
CL 16.719
T12 0.226
hERG 0.009
Ames 0.009
ROA 0.051
SkinSen 0.052
Carcinogencity 0.894
EI 0.749
Respiratory 0.948
NR-Aromatase 0.062
Antiviral Yes
Prediction 0.890338