Chemoinformaics analysis of 1,5-Anhydro-d-mannitol


Molecular Weight 164.157 nRot 1
Heavy Atom Molecular Weight 152.061 nRig 6
Exact Molecular Weight 164.068 nRing 1
Solubility: LogS -0.061 nHRing 1
Solubility: LogP -1.826 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 4 BPOL 13.7745
QED 0.343
Synth 3.59
Natural Product Likeliness 2.488
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.391
HIA 0.495
CACO-2 -5.294
MDCK 0.000311072
BBB 0.298
PPB 0.134037
VDSS 0.471
FU 0.805207
CYP1A2-inh 0.02
CYP1A2-sub 0.052
CYP2c19-inh 0.015
CYP2c19-sub 0.238
CYP2c9-inh 0.001
CYP2c9-sub 0.107
CYP2d6-inh 0.004
CYP2d6-sub 0.164
CYP3a4-inh 0.005
CYP3a4-sub 0.024
CL 1.668
T12 0.766
hERG 0.098
Ames 0.422
ROA 0.042
SkinSen 0.554
Carcinogencity 0.023
EI 0.896
Respiratory 0.051
NR-Aromatase 0.009
Antiviral No
Prediction 0.93977