Chemoinformaics analysis of TUBEROSTEMOSPIRONINE


Molecular Weight 253.298 nRot 0
Heavy Atom Molecular Weight 234.146 nRig 18
Exact Molecular Weight 253.131 nRing 3
Solubility: LogS -1.434 nHRing 3
Solubility: LogP 0.172 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 3
No. of Carbon atom 13 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 38.6871
nHD 1 BPOL 24.2429
QED 0.637
Synth 4.658
Natural Product Likeliness 2.232
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.05
Pgp-sub 0.029
HIA 0.035
CACO-2 -4.844
MDCK 0.0000534
BBB 0.929
PPB 0.288568
VDSS 0.681
FU 0.784049
CYP1A2-inh 0.009
CYP1A2-sub 0.503
CYP2c19-inh 0.022
CYP2c19-sub 0.776
CYP2c9-inh 0.005
CYP2c9-sub 0.403
CYP2d6-inh 0.005
CYP2d6-sub 0.16
CYP3a4-inh 0.021
CYP3a4-sub 0.174
CL 8.912
T12 0.377
hERG 0.02
Ames 0.006
ROA 0.124
SkinSen 0.213
Carcinogencity 0.048
EI 0.013
Respiratory 0.046
NR-Aromatase 0.073
Antiviral Yes
Prediction 0.860365