Chemoinformaics analysis of Isokhusinol oxide


Molecular Weight 236.355 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 14
Exact Molecular Weight 236.178 nRing 3
Solubility: LogS -2.647 nHRing 1
Solubility: LogP 2.74 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 42.657
nHD 1 BPOL 25.813
QED 0.561
Synth 4.679
Natural Product Likeliness 3.451
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.498
MDCK 0.0000292
BBB 0.981
PPB 0.659054
VDSS 1.602
FU 0.216301
CYP1A2-inh 0.037
CYP1A2-sub 0.292
CYP2c19-inh 0.016
CYP2c19-sub 0.907
CYP2c9-inh 0.046
CYP2c9-sub 0.132
CYP2d6-inh 0.002
CYP2d6-sub 0.524
CYP3a4-inh 0.054
CYP3a4-sub 0.492
CL 16.958
T12 0.092
hERG 0.022
Ames 0.059
ROA 0.69
SkinSen 0.045
Carcinogencity 0.171
EI 0.024
Respiratory 0.877
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.899599