Chemoinformaics analysis of 3alpha-Tigloyloxytropane


Molecular Weight 223.316 nRot 2
Heavy Atom Molecular Weight 202.148 nRig 11
Exact Molecular Weight 223.157 nRing 2
Solubility: LogS -1.959 nHRing 2
Solubility: LogP 1.88 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 2
No. of Carbon atom 13 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 38.4167
nHD 0 BPOL 25.3813
QED 0.53
Synth 4.107
Natural Product Likeliness 1.817
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.03
HIA 0.004
CACO-2 -4.447
MDCK 0.0000219
BBB 0.494
PPB 0.393632
VDSS 4.308
FU 0.590054
CYP1A2-inh 0.043
CYP1A2-sub 0.21
CYP2c19-inh 0.069
CYP2c19-sub 0.91
CYP2c9-inh 0.028
CYP2c9-sub 0.142
CYP2d6-inh 0.944
CYP2d6-sub 0.804
CYP3a4-inh 0.023
CYP3a4-sub 0.692
CL 11.879
T12 0.596
hERG 0.323
Ames 0.023
ROA 0.103
SkinSen 0.911
Carcinogencity 0.12
EI 0.034
Respiratory 0.901
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.833553