Chemoinformaics analysis of SELINA-3,11-DIEN-14-OL


Molecular Weight 220.356 nRot 2
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -4.064 nHRing 0
Solubility: LogP 4.012 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 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 24 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 41.855
nHD 1 BPOL 24.077
QED 0.704
Synth 4.25
Natural Product Likeliness 3.213
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0
HIA 0.004
CACO-2 -4.386
MDCK 0.0000143
BBB 0.941
PPB 0.796417
VDSS 1.379
FU 0.137607
CYP1A2-inh 0.14
CYP1A2-sub 0.521
CYP2c19-inh 0.054
CYP2c19-sub 0.785
CYP2c9-inh 0.068
CYP2c9-sub 0.341
CYP2d6-inh 0.016
CYP2d6-sub 0.841
CYP3a4-inh 0.196
CYP3a4-sub 0.27
CL 10.235
T12 0.172
hERG 0.022
Ames 0.011
ROA 0.023
SkinSen 0.411
Carcinogencity 0.859
EI 0.96
Respiratory 0.935
NR-Aromatase 0.053
Antiviral Yes
Prediction 0.910931