Chemoinformaics analysis of 5-Methylfurfuryl alcohol


Molecular Weight 112.128 nRot 1
Heavy Atom Molecular Weight 104.064 nRig 5
Exact Molecular Weight 112.052 nRing 1
Solubility: LogS -0.335 nHRing 1
Solubility: LogP 0.697 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 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 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 2 APOL 16.9583
nHD 1 BPOL 9.76166
QED 0.589
Synth 2.056
Natural Product Likeliness -0.33
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.326
HIA 0.006
CACO-2 -4.534
MDCK 0.0000795
BBB 0.442
PPB 0.605781
VDSS 2.896
FU 0.649639
CYP1A2-inh 0.697
CYP1A2-sub 0.834
CYP2c19-inh 0.174
CYP2c19-sub 0.788
CYP2c9-inh 0.017
CYP2c9-sub 0.367
CYP2d6-inh 0.015
CYP2d6-sub 0.874
CYP3a4-inh 0.012
CYP3a4-sub 0.422
CL 9.085
T12 0.88
hERG 0.025
Ames 0.136
ROA 0.225
SkinSen 0.138
Carcinogencity 0.835
EI 0.982
Respiratory 0.033
NR-Aromatase 0.006
Antiviral No
Prediction 0.929353