Chemoinformaics analysis of SELINA-4,11-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 -4.847 nHRing 0
Solubility: LogP 4.297 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 0.505
Synth 4.108
Natural Product Likeliness 2.788
NR-PPAR-gamma 0.5
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0
HIA 0.005
CACO-2 -4.618
MDCK 0.0000189
BBB 0.857
PPB 0.832337
VDSS 2.081
FU 0.11938
CYP1A2-inh 0.21
CYP1A2-sub 0.793
CYP2c19-inh 0.297
CYP2c19-sub 0.914
CYP2c9-inh 0.082
CYP2c9-sub 0.344
CYP2d6-inh 0.423
CYP2d6-sub 0.803
CYP3a4-inh 0.446
CYP3a4-sub 0.531
CL 2.88
T12 0.175
hERG 0.013
Ames 0.02
ROA 0.031
SkinSen 0.241
Carcinogencity 0.843
EI 0.458
Respiratory 0.955
NR-Aromatase 0.653
Antiviral Yes
Prediction 0.878764