Chemoinformaics analysis of 3-CYCLOHEXENE-1-CARBOXALDEHYDE


Molecular Weight 110.156 nRot 1
Heavy Atom Molecular Weight 100.076 nRig 7
Exact Molecular Weight 110.073 nRing 1
Solubility: LogS -1.246 nHRing 0
Solubility: LogP 1.478 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 18 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 10 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 19.1599
nHD 0 BPOL 10.9001
QED 0.369
Synth 3.56
Natural Product Likeliness 1.19
NR-PPAR-gamma 0.907
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.403
MDCK 0.000027
BBB 0.984
PPB 0.249522
VDSS 1.4
FU 0.674338
CYP1A2-inh 0.195
CYP1A2-sub 0.467
CYP2c19-inh 0.043
CYP2c19-sub 0.266
CYP2c9-inh 0.008
CYP2c9-sub 0.501
CYP2d6-inh 0.052
CYP2d6-sub 0.426
CYP3a4-inh 0.067
CYP3a4-sub 0.18
CL 11.742
T12 0.791
hERG 0.022
Ames 0.151
ROA 0.007
SkinSen 0.975
Carcinogencity 0.413
EI 0.995
Respiratory 0.712
NR-Aromatase 0.018
Antiviral No
Prediction 0.948151