Chemoinformaics analysis of 5,6-Decadien-3-yne, 5,7-diethyl-


Molecular Weight 190.33 nRot 4
Heavy Atom Molecular Weight 168.154 nRig 3
Exact Molecular Weight 190.172 nRing 0
Solubility: LogS -4.678 nHRing 0
Solubility: LogP 4.893 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 38.0494
nHD 0 BPOL 22.0706
QED 0.453
Synth 3.867
Natural Product Likeliness 1.538
NR-PPAR-gamma 0.033
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.175
Pgp-sub 0.037
HIA 0.004
CACO-2 -4.577
MDCK 0.0000226
BBB 0.19
PPB 0.97958
VDSS 4.073
FU 0.00992924
CYP1A2-inh 0.918
CYP1A2-sub 0.92
CYP2c19-inh 0.902
CYP2c19-sub 0.88
CYP2c9-inh 0.632
CYP2c9-sub 0.663
CYP2d6-inh 0.251
CYP2d6-sub 0.176
CYP3a4-inh 0.42
CYP3a4-sub 0.411
CL 3.561
T12 0.67
hERG 0.033
Ames 0.009
ROA 0.047
SkinSen 0.986
Carcinogencity 0.143
EI 0.949
Respiratory 0.937
NR-Aromatase 0.549
Antiviral Yes
Prediction 0.654099