Chemoinformaics analysis of Dehydrosasurealactone


Molecular Weight 232.323 nRot 2
Heavy Atom Molecular Weight 212.163 nRig 14
Exact Molecular Weight 232.146 nRing 2
Solubility: LogS -3.612 nHRing 1
Solubility: LogP 3.109 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 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 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 39.9899
nHD 0 BPOL 22.6681
QED 0.415
Synth 4.593
Natural Product Likeliness 3.449
NR-PPAR-gamma 0.244
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0
HIA 0.006
CACO-2 -4.55
MDCK 0.0000309
BBB 0.317
PPB 0.836117
VDSS 1.58
FU 0.113755
CYP1A2-inh 0.46
CYP1A2-sub 0.491
CYP2c19-inh 0.331
CYP2c19-sub 0.789
CYP2c9-inh 0.203
CYP2c9-sub 0.155
CYP2d6-inh 0.8
CYP2d6-sub 0.515
CYP3a4-inh 0.742
CYP3a4-sub 0.256
CL 8.867
T12 0.046
hERG 0.011
Ames 0.023
ROA 0.821
SkinSen 0.237
Carcinogencity 0.292
EI 0.335
Respiratory 0.958
NR-Aromatase 0.055
Antiviral Yes
Prediction 0.855934