Chemoinformaics analysis of CYCLOHEXA-1,4-DIENE


Molecular Weight 80.13 nRot 0
Heavy Atom Molecular Weight 72.066 nRig 22
Exact Molecular Weight 80.0626 nRing 1
Solubility: LogS -7.371 nHRing 0
Solubility: LogP 7.869 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 0.276
Synth 4.828
Natural Product Likeliness 2.81
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.647
Pgp-sub 0
HIA 0.011
CACO-2 -4.722
MDCK 0.00000751
BBB 0.914
PPB 0.989016
VDSS 2.146
FU 0.0148641
CYP1A2-inh 0.048
CYP1A2-sub 0.415
CYP2c19-inh 0.073
CYP2c19-sub 0.948
CYP2c9-inh 0.108
CYP2c9-sub 0.347
CYP2d6-inh 0.007
CYP2d6-sub 0.846
CYP3a4-inh 0.317
CYP3a4-sub 0.617
CL 8.114
T12 0.006
hERG 0.019
Ames 0.021
ROA 0.095
SkinSen 0.014
Carcinogencity 0.037
EI 0.008
Respiratory 0.638
NR-Aromatase 0.008
Antiviral No
Prediction 0.937152