Chemoinformaics analysis of Gelseoxazolidinine


Molecular Weight 428.485 nRot 3
Heavy Atom Molecular Weight 400.261 nRig 29
Exact Molecular Weight 428.195 nRing 7
Solubility: LogS -4.55 nHRing 5
Solubility: LogP 2.298 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 59 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 31 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 4
No. of Carbon atom 23 No. of Saturated Rings 5
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 7 APOL 64.0922
nHD 0 BPOL 39.0498
QED 0.677
Synth 6.635
Natural Product Likeliness 1.854
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.995
Pgp-sub 0.004
HIA 0.014
CACO-2 -5.104
MDCK 0.0000482
BBB 0.641
PPB 0.15327
VDSS 1.031
FU 0.746517
CYP1A2-inh 0.008
CYP1A2-sub 0.361
CYP2c19-inh 0.028
CYP2c19-sub 0.943
CYP2c9-inh 0.033
CYP2c9-sub 0.058
CYP2d6-inh 0.019
CYP2d6-sub 0.141
CYP3a4-inh 0.526
CYP3a4-sub 0.931
CL 5.105
T12 0.051
hERG 0.041
Ames 0.84
ROA 0.734
SkinSen 0.045
Carcinogencity 0.819
EI 0.008
Respiratory 0.324
NR-Aromatase 0.883
Antiviral Yes
Prediction 0.792176