Chemoinformaics analysis of 2-CHLOROACETALDEHYDE


Molecular Weight 78.498 nRot 1
Heavy Atom Molecular Weight 75.474 nRig 1
Exact Molecular Weight 77.9872 nRing 0
Solubility: LogS -6.508 nHRing 0
Solubility: LogP 6.768 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 7 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 4 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 3 No. of Saturated Hetero Cycles 0
No. of Carbon atom 2 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 8.32238
nHD 0 BPOL 4.38762
QED 0.32
Synth 1.83
Natural Product Likeliness 0.016
NR-PPAR-gamma 0.076
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.077
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.655
MDCK 0.000018
BBB 0.258
PPB 0.973463
VDSS 1.709
FU 0.020271
CYP1A2-inh 0.42
CYP1A2-sub 0.191
CYP2c19-inh 0.449
CYP2c19-sub 0.067
CYP2c9-inh 0.282
CYP2c9-sub 0.951
CYP2d6-inh 0.045
CYP2d6-sub 0.012
CYP3a4-inh 0.24
CYP3a4-sub 0.076
CL 5.603
T12 0.337
hERG 0.063
Ames 0.004
ROA 0.023
SkinSen 0.948
Carcinogencity 0.084
EI 0.971
Respiratory 0.81
NR-Aromatase 0.029
Antiviral No
Prediction 0.910667