Chemoinformaics analysis of 1-hexylcyclohexa-1,3-diene


Molecular Weight 164.292 nRot 5
Heavy Atom Molecular Weight 144.132 nRig 6
Exact Molecular Weight 164.156 nRing 1
Solubility: LogS -4.265 nHRing 0
Solubility: LogP 4.525 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 33.3759
nHD 0 BPOL 20.0641
QED 0.533
Synth 2.545
Natural Product Likeliness 1.634
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.745
Pgp-sub 0.046
HIA 0.003
CACO-2 -4.596
MDCK 0.0000139
BBB 0.552
PPB 0.9636
VDSS 3.5
FU 0.0319
CYP1A2-inh 0.813
CYP1A2-sub 0.826
CYP2c19-inh 0.413
CYP2c19-sub 0.871
CYP2c9-inh 0.244
CYP2c9-sub 0.856
CYP2d6-inh 0.58
CYP2d6-sub 0.874
CYP3a4-inh 0.116
CYP3a4-sub 0.277
CL 0.808
T12 0.516
hERG 0.196
Ames 0.018
ROA 0.061
SkinSen 0.965
Carcinogencity 0.691
EI 0.978
Respiratory 0.964
NR-Aromatase 0.011
Antiviral No
Prediction 0.723833