Chemoinformaics analysis of 6,7-Diepicastanospermine


Molecular Weight 189.211 nRot 0
Heavy Atom Molecular Weight 174.091 nRig 3
Exact Molecular Weight 189.1 nRing 2
Solubility: LogS -8.075 nHRing 2
Solubility: LogP 17.998 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 2
No. of Carbon atom 8 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 27.6699
nHD 4 BPOL 16.7581
QED 0.035
Synth 3.014
Natural Product Likeliness 0.225
NR-PPAR-gamma 0.026
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.004
CACO-2 -5.373
MDCK 0.000000325
BBB 0
PPB 1.07034
VDSS 3.978
FU 0.00340619
CYP1A2-inh 0.005
CYP1A2-sub 0.08
CYP2c19-inh 0.047
CYP2c19-sub 0.027
CYP2c9-inh 0.003
CYP2c9-sub 0.987
CYP2d6-inh 0.017
CYP2d6-sub 0.001
CYP3a4-inh 0.105
CYP3a4-sub 0.006
CL 4.455
T12 0.006
hERG 0.268
Ames 0.003
ROA 0.002
SkinSen 0.994
Carcinogencity 0.02
EI 0.882
Respiratory 0.183
NR-Aromatase 0.018
Antiviral No
Prediction 0.921473