Chemoinformaics analysis of (3Z)-HEXA-1,3-DIENE


Molecular Weight 82.146 nRot 2
Heavy Atom Molecular Weight 72.066 nRig 1
Exact Molecular Weight 82.0782 nRing 0
Solubility: LogS -6.941 nHRing 0
Solubility: LogP 7.874 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 16.6879
nHD 0 BPOL 10.0321
QED 0.271
Synth 1.977
Natural Product Likeliness 1.11
NR-PPAR-gamma 0.133
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.006
HIA 0.002
CACO-2 -4.596
MDCK 0.00000901
BBB 0.17
PPB 0.981539
VDSS 4.18
FU 0.0186548
CYP1A2-inh 0.646
CYP1A2-sub 0.194
CYP2c19-inh 0.481
CYP2c19-sub 0.073
CYP2c9-inh 0.218
CYP2c9-sub 0.952
CYP2d6-inh 0.198
CYP2d6-sub 0.122
CYP3a4-inh 0.294
CYP3a4-sub 0.054
CL 5.09
T12 0.093
hERG 0.132
Ames 0.006
ROA 0.026
SkinSen 0.956
Carcinogencity 0.053
EI 0.955
Respiratory 0.097
NR-Aromatase 0.052
Antiviral No
Prediction 0.948376