Chemoinformaics analysis of 1,3-Methylene-D-Arabitol


Molecular Weight 164.157 nRot 2
Heavy Atom Molecular Weight 152.061 nRig 6
Exact Molecular Weight 164.068 nRing 1
Solubility: LogS -0.015 nHRing 1
Solubility: LogP -1.676 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 1
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 22.0315
nHD 3 BPOL 15.5105
QED 0.443
Synth 4.121
Natural Product Likeliness 2.033
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.008
HIA 0.532
CACO-2 -5.2
MDCK 0.00182517
BBB 0.407
PPB 0.0930484
VDSS 0.649
FU 0.86015
CYP1A2-inh 0.012
CYP1A2-sub 0.084
CYP2c19-inh 0.011
CYP2c19-sub 0.197
CYP2c9-inh 0.002
CYP2c9-sub 0.073
CYP2d6-inh 0.002
CYP2d6-sub 0.147
CYP3a4-inh 0.01
CYP3a4-sub 0.044
CL 1.689
T12 0.668
hERG 0.053
Ames 0.108
ROA 0.016
SkinSen 0.102
Carcinogencity 0.044
EI 0.282
Respiratory 0.017
NR-Aromatase 0.006
Antiviral No
Prediction 0.934758