Chemoinformaics analysis of Norxanthantolide A


Molecular Weight 194.23 nRot 0
Heavy Atom Molecular Weight 180.118 nRig 12
Exact Molecular Weight 194.094 nRing 2
Solubility: LogS -1.649 nHRing 1
Solubility: LogP 1.575 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 11 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 30.1111
nHD 0 BPOL 17.5169
QED 0.642
Synth 3.841
Natural Product Likeliness 1.062
NR-PPAR-gamma 0.138
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.008
HIA 0.006
CACO-2 -4.631
MDCK 0.0000239
BBB 0.307
PPB 0.942722
VDSS 0.632
FU 0.0770942
CYP1A2-inh 0.122
CYP1A2-sub 0.8
CYP2c19-inh 0.022
CYP2c19-sub 0.55
CYP2c9-inh 0.034
CYP2c9-sub 0.861
CYP2d6-inh 0.005
CYP2d6-sub 0.854
CYP3a4-inh 0.011
CYP3a4-sub 0.206
CL 15.836
T12 0.895
hERG 0.003
Ames 0.017
ROA 0.155
SkinSen 0.285
Carcinogencity 0.827
EI 0.032
Respiratory 0.25
NR-Aromatase 0.617
Antiviral No
Prediction 0.707684