Chemoinformaics analysis of 1-O-Deacetylohchinolide B


Molecular Weight 582.69 nRot 4
Heavy Atom Molecular Weight 540.354 nRig 33
Exact Molecular Weight 582.283 nRing 6
Solubility: LogS -4.638 nHRing 3
Solubility: LogP 3.203 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 84 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 33 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 9 No. of Arom Bond 5
nHA 9 APOL 90.3333
nHD 1 BPOL 53.4187
QED 0.234
Synth 5.634
Natural Product Likeliness 3.547
NR-PPAR-gamma 0.949
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.997
HIA 0.24
CACO-2 -5.039
MDCK 0.0000548
BBB 0.924
PPB 0.942566
VDSS 2.996
FU 0.0613074
CYP1A2-inh 0.006
CYP1A2-sub 0.128
CYP2c19-inh 0.062
CYP2c19-sub 0.559
CYP2c9-inh 0.466
CYP2c9-sub 0.068
CYP2d6-inh 0.015
CYP2d6-sub 0.131
CYP3a4-inh 0.722
CYP3a4-sub 0.732
CL 13.675
T12 0.026
hERG 0.042
Ames 0.015
ROA 0.92
SkinSen 0.024
Carcinogencity 0.035
EI 0.01
Respiratory 0.966
NR-Aromatase 0.638
Antiviral Yes
Prediction 0.806907