Chemoinformaics analysis of 1,4-CYCLOHEXADIENE


Molecular Weight 80.13 nRot 0
Heavy Atom Molecular Weight 72.066 nRig 6
Exact Molecular Weight 80.0626 nRing 1
Solubility: LogS -2.152 nHRing 0
Solubility: LogP 2.549 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 14 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 8 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 15.3543
nHD 0 BPOL 8.02566
QED 0.39
Synth 3.509
Natural Product Likeliness 1.34
NR-PPAR-gamma 0.152
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.366
MDCK 0.0000317
BBB 0.959
PPB 0.518393
VDSS 2.099
FU 0.379672
CYP1A2-inh 0.855
CYP1A2-sub 0.285
CYP2c19-inh 0.145
CYP2c19-sub 0.186
CYP2c9-inh 0.021
CYP2c9-sub 0.806
CYP2d6-inh 0.023
CYP2d6-sub 0.639
CYP3a4-inh 0.116
CYP3a4-sub 0.146
CL 13.65
T12 0.742
hERG 0.003
Ames 0.958
ROA 0.019
SkinSen 0.949
Carcinogencity 0.807
EI 0.995
Respiratory 0.836
NR-Aromatase 0.007
Antiviral No
Prediction 0.937152