Chemoinformaics analysis of FURANOEREMOPHIL-1-ONE


Molecular Weight 232.323 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 16
Exact Molecular Weight 232.146 nRing 3
Solubility: LogS -3.523 nHRing 1
Solubility: LogP 3.383 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 2 APOL 39.9899
nHD 0 BPOL 22.6681
QED 0.687
Synth 4.234
Natural Product Likeliness 2.582
NR-PPAR-gamma 0.113
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.041
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.655
MDCK 0.0000266
BBB 0.819
PPB 0.945261
VDSS 1.884
FU 0.0626119
CYP1A2-inh 0.281
CYP1A2-sub 0.725
CYP2c19-inh 0.264
CYP2c19-sub 0.609
CYP2c9-inh 0.328
CYP2c9-sub 0.611
CYP2d6-inh 0.027
CYP2d6-sub 0.911
CYP3a4-inh 0.173
CYP3a4-sub 0.313
CL 17.107
T12 0.637
hERG 0.022
Ames 0.012
ROA 0.769
SkinSen 0.103
Carcinogencity 0.361
EI 0.014
Respiratory 0.845
NR-Aromatase 0.151
Antiviral Yes
Prediction 0.760374