Chemoinformaics analysis of (-)-3ALPHA,6BETA-DITIGLOYLOXYTROPANE


Molecular Weight 321.417 nRot 4
Heavy Atom Molecular Weight 294.201 nRig 13
Exact Molecular Weight 321.194 nRing 2
Solubility: LogS -2.483 nHRing 2
Solubility: LogP 2.295 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 2
No. of Carbon atom 18 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 5 APOL 52.3714
nHD 0 BPOL 34.0046
QED 0.588
Synth 4.931
Natural Product Likeliness 2.125
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.929
Pgp-sub 0.003
HIA 0.008
CACO-2 -4.562
MDCK 0.0000227
BBB 0.374
PPB 0.473558
VDSS 3.02
FU 0.383852
CYP1A2-inh 0.029
CYP1A2-sub 0.177
CYP2c19-inh 0.176
CYP2c19-sub 0.913
CYP2c9-inh 0.122
CYP2c9-sub 0.376
CYP2d6-inh 0.967
CYP2d6-sub 0.787
CYP3a4-inh 0.845
CYP3a4-sub 0.821
CL 12.662
T12 0.672
hERG 0.152
Ames 0.011
ROA 0.112
SkinSen 0.925
Carcinogencity 0.084
EI 0.028
Respiratory 0.827
NR-Aromatase 0.001
Antiviral Yes
Prediction 0.862752