Chemoinformaics analysis of 2-C-methyl-D-erythritol


Molecular Weight 136.147 nRot 3
Heavy Atom Molecular Weight 124.051 nRig 0
Exact Molecular Weight 136.074 nRing 0
Solubility: LogS 0.208 nHRing 0
Solubility: LogP -1.488 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 19.5595
nHD 4 BPOL 12.0385
QED 0.364
Synth 3.748
Natural Product Likeliness 2.342
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.009
HIA 0.017
CACO-2 -5.181
MDCK 0.00440681
BBB 0.403
PPB 0.114786
VDSS 0.449
FU 0.80127
CYP1A2-inh 0.012
CYP1A2-sub 0.09
CYP2c19-inh 0.01
CYP2c19-sub 0.315
CYP2c9-inh 0.002
CYP2c9-sub 0.069
CYP2d6-inh 0.001
CYP2d6-sub 0.099
CYP3a4-inh 0.007
CYP3a4-sub 0.08
CL 2.616
T12 0.723
hERG 0.047
Ames 0.035
ROA 0.003
SkinSen 0.117
Carcinogencity 0.03
EI 0.95
Respiratory 0.011
NR-Aromatase 0.021
Antiviral No
Prediction 0.943618