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


Molecular Weight 218.34 nRot 2
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 218.167 nRing 2
Solubility: LogS -4.631 nHRing 0
Solubility: LogP 4.014 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 0.507
Synth 4.337
Natural Product Likeliness 3.148
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.015
CACO-2 -4.585
MDCK 0.0000247
BBB 0.927
PPB 0.805589
VDSS 1.742
FU 0.095329
CYP1A2-inh 0.111
CYP1A2-sub 0.695
CYP2c19-inh 0.253
CYP2c19-sub 0.885
CYP2c9-inh 0.131
CYP2c9-sub 0.741
CYP2d6-inh 0.011
CYP2d6-sub 0.852
CYP3a4-inh 0.307
CYP3a4-sub 0.323
CL 4.288
T12 0.194
hERG 0.044
Ames 0.021
ROA 0.023
SkinSen 0.898
Carcinogencity 0.865
EI 0.977
Respiratory 0.969
NR-Aromatase 0.109
Antiviral Yes
Prediction 0.879431