Chemoinformaics analysis of 2,6-Dimethylhept-3-ene


Molecular Weight 126.243 nRot 3
Heavy Atom Molecular Weight 108.099 nRig 1
Exact Molecular Weight 126.141 nRing 0
Solubility: LogS -4.387 nHRing 0
Solubility: LogP 4.366 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 27.0323
nHD 0 BPOL 18.0577
QED 0.509
Synth 2.69
Natural Product Likeliness 2.114
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.008
HIA 0.006
CACO-2 -4.159
MDCK 0.0000255
BBB 0.798
PPB 0.952185
VDSS 2.366
FU 0.0512534
CYP1A2-inh 0.814
CYP1A2-sub 0.527
CYP2c19-inh 0.222
CYP2c19-sub 0.912
CYP2c9-inh 0.543
CYP2c9-sub 0.944
CYP2d6-inh 0.011
CYP2d6-sub 0.13
CYP3a4-inh 0.049
CYP3a4-sub 0.269
CL 11.008
T12 0.413
hERG 0.003
Ames 0.006
ROA 0.062
SkinSen 0.104
Carcinogencity 0.091
EI 0.993
Respiratory 0.024
NR-Aromatase 0.002
Antiviral No
Prediction 0.943793