Chemoinformaics analysis of ?-d-Mannofuranoside


Molecular Weight 384.513 nRot 11
Heavy Atom Molecular Weight 348.225 nRig 8
Exact Molecular Weight 384.251 nRing 1
Solubility: LogS -2.84 nHRing 1
Solubility: LogP 3.902 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 63.8865
nHD 4 BPOL 39.5875
QED 0.408
Synth 4.294
Natural Product Likeliness 2.381
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.925
Pgp-sub 0.074
HIA 0.756
CACO-2 -5.038
MDCK 0.000052
BBB 0.137
PPB 0.814885
VDSS 1.214
FU 0.107375
CYP1A2-inh 0.016
CYP1A2-sub 0.059
CYP2c19-inh 0.009
CYP2c19-sub 0.11
CYP2c9-inh 0.002
CYP2c9-sub 0.628
CYP2d6-inh 0.003
CYP2d6-sub 0.067
CYP3a4-inh 0.013
CYP3a4-sub 0.079
CL 2.399
T12 0.219
hERG 0.014
Ames 0.017
ROA 0.019
SkinSen 0.202
Carcinogencity 0.256
EI 0.011
Respiratory 0.012
NR-Aromatase 0.038
Antiviral Yes
Prediction 0.819374