Chemoinformaics analysis of L-homocysteinate


Molecular Weight 134.18 nRot 3
Heavy Atom Molecular Weight 126.116 nRig 1
Exact Molecular Weight 134.028 nRing 0
Solubility: LogS -0.614 nHRing 0
Solubility: LogP -2.247 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 4 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 4 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 4 APOL 17.6183
nHD 2 BPOL 11.6517
QED 0.466
Synth 3.094
Natural Product Likeliness 1.315
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.007
HIA 0.047
CACO-2 -5.913
MDCK 0.00312477
BBB 0.03
PPB 0.526799
VDSS 0.538
FU 0.632365
CYP1A2-inh 0.01
CYP1A2-sub 0.042
CYP2c19-inh 0.032
CYP2c19-sub 0.055
CYP2c9-inh 0.014
CYP2c9-sub 0.231
CYP2d6-inh 0.023
CYP2d6-sub 0.234
CYP3a4-inh 0.012
CYP3a4-sub 0.027
CL 10.393
T12 0.707
hERG 0.012
Ames 0.688
ROA 0.433
SkinSen 0.282
Carcinogencity 0.303
EI 0.098
Respiratory 0.385
NR-Aromatase 0.005
Antiviral No
Prediction 0.929233