Chemoinformaics analysis of FURAN-2-YLMETHYL HEXANOATE


Molecular Weight 196.246 nRot 6
Heavy Atom Molecular Weight 180.118 nRig 1
Exact Molecular Weight 196.11 nRing 1
Solubility: LogS -1.312 nHRing 1
Solubility: LogP 1.637 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 3 APOL 31.4447
nHD 0 BPOL 20.3913
QED 0.507
Synth 1.758
Natural Product Likeliness 0.132
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -4.152
MDCK 0.0000359
BBB 0.991
PPB 0.331
VDSS 1.084
FU 0.798415
CYP1A2-inh 0.856
CYP1A2-sub 0.666
CYP2c19-inh 0.219
CYP2c19-sub 0.872
CYP2c9-inh 0.032
CYP2c9-sub 0.24
CYP2d6-inh 0.012
CYP2d6-sub 0.388
CYP3a4-inh 0.012
CYP3a4-sub 0.326
CL 7.757
T12 0.774
hERG 0.019
Ames 0.017
ROA 0.031
SkinSen 0.19
Carcinogencity 0.084
EI 0.987
Respiratory 0.134
NR-Aromatase 0.003
Antiviral No
Prediction 0.698398