Chemoinformaics analysis of Cyclohexa-1,3-diene-1-carbaldehyde


Molecular Weight 108.14 nRot 1
Heavy Atom Molecular Weight 100.076 nRig 7
Exact Molecular Weight 108.058 nRing 1
Solubility: LogS -1.592 nHRing 0
Solubility: LogP 1.338 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 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 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 17.8263
nHD 0 BPOL 8.89366
QED 0.465
Synth 3.423
Natural Product Likeliness 2.742
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.023
CACO-2 -4.411
MDCK 0.0000274
BBB 0.986
PPB 0.627589
VDSS 1.147
FU 0.441292
CYP1A2-inh 0.339
CYP1A2-sub 0.414
CYP2c19-inh 0.124
CYP2c19-sub 0.579
CYP2c9-inh 0.051
CYP2c9-sub 0.888
CYP2d6-inh 0.018
CYP2d6-sub 0.874
CYP3a4-inh 0.012
CYP3a4-sub 0.2
CL 2.744
T12 0.761
hERG 0.027
Ames 0.739
ROA 0.815
SkinSen 0.962
Carcinogencity 0.803
EI 0.99
Respiratory 0.887
NR-Aromatase 0.007
Antiviral No
Prediction 0.944513