Chemoinformaics analysis of Sagequinone-Methide-A


Molecular Weight 328.408 nRot 1
Heavy Atom Molecular Weight 304.216 nRig 20
Exact Molecular Weight 328.167 nRing 4
Solubility: LogS -4.452 nHRing 1
Solubility: LogP 4.369 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 48 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 52.611
nHD 1 BPOL 27.549
QED 0.603
Synth 4.733
Natural Product Likeliness 1.59
NR-PPAR-gamma 0.956
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.297
Pgp-sub 0.142
HIA 0.126
CACO-2 -4.976
MDCK 0.0000291
BBB 0.331
PPB 0.985552
VDSS 1.025
FU 0.0129345
CYP1A2-inh 0.084
CYP1A2-sub 0.812
CYP2c19-inh 0.549
CYP2c19-sub 0.914
CYP2c9-inh 0.754
CYP2c9-sub 0.925
CYP2d6-inh 0.054
CYP2d6-sub 0.256
CYP3a4-inh 0.556
CYP3a4-sub 0.881
CL 11.282
T12 0.508
hERG 0
Ames 0.203
ROA 0.184
SkinSen 0.538
Carcinogencity 0.329
EI 0.86
Respiratory 0.736
NR-Aromatase 0.89
Antiviral Yes
Prediction 0.544574