Chemoinformaics analysis of Chloromycorrhizinol A


Molecular Weight 317.168 nRot 0
Heavy Atom Molecular Weight 303.056 nRig 15
Exact Molecular Weight 316.027 nRing 3
Solubility: LogS -3.201 nHRing 2
Solubility: LogP 4.659 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 9
No. of Oxygen atom 4 No. of Arom Bond 10
nHA 4 APOL 40.2831
nHD 2 BPOL 18.5369
QED 0.775
Synth 3.982
Natural Product Likeliness 1.865
NR-PPAR-gamma 0.94
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.034
CACO-2 -4.801
MDCK 0.0000178
BBB 0.205
PPB 0.998459
VDSS 1.281
FU 0.0289693
CYP1A2-inh 0.71
CYP1A2-sub 0.917
CYP2c19-inh 0.065
CYP2c19-sub 0.416
CYP2c9-inh 0.681
CYP2c9-sub 0.845
CYP2d6-inh 0.045
CYP2d6-sub 0.23
CYP3a4-inh 0.095
CYP3a4-sub 0.394
CL 9.446
T12 0.202
hERG 0.004
Ames 0.016
ROA 0.709
SkinSen 0.574
Carcinogencity 0.792
EI 0.036
Respiratory 0.921
NR-Aromatase 0.951
Antiviral Yes
Prediction 0.784848