Chemoinformaics analysis of (3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraene


Molecular Weight 218.384 nRot 7
Heavy Atom Molecular Weight 192.176 nRig 1
Exact Molecular Weight 218.203 nRing 0
Solubility: LogS -3.302 nHRing 0
Solubility: LogP 4.628 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 44.0566
nHD 0 BPOL 26.0834
QED 0.371
Synth 2.842
Natural Product Likeliness 0.809
NR-PPAR-gamma 0.971
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.072
Pgp-sub 0.004
HIA 0.094
CACO-2 -5.214
MDCK 0.0000397
BBB 0.152
PPB 0.973805
VDSS 0.481
FU 0.0144387
CYP1A2-inh 0.083
CYP1A2-sub 0.181
CYP2c19-inh 0.021
CYP2c19-sub 0.065
CYP2c9-inh 0.092
CYP2c9-sub 0.987
CYP2d6-inh 0.003
CYP2d6-sub 0.081
CYP3a4-inh 0.007
CYP3a4-sub 0.014
CL 3.831
T12 0.808
hERG 0.068
Ames 0.008
ROA 0.009
SkinSen 0.408
Carcinogencity 0.044
EI 0.471
Respiratory 0.342
NR-Aromatase 0.15
Antiviral Yes
Prediction 0.754274