Chemoinformaics analysis of Dehydrodiscretamine


Molecular Weight 324.356 nRot 2
Heavy Atom Molecular Weight 306.212 nRig 21
Exact Molecular Weight 324.123 nRing 4
Solubility: LogS -3.628 nHRing 2
Solubility: LogP 3.051 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 48.0403
nHD 2 BPOL 23.5377
QED 0.784
Synth 3.687
Natural Product Likeliness 0.835
NR-PPAR-gamma 0.943
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.108
HIA 0.005
CACO-2 -4.985
MDCK 0.0000168
BBB 0.205
PPB 0.945519
VDSS 0.871
FU 0.122645
CYP1A2-inh 0.981
CYP1A2-sub 0.805
CYP2c19-inh 0.088
CYP2c19-sub 0.481
CYP2c9-inh 0.158
CYP2c9-sub 0.92
CYP2d6-inh 0.712
CYP2d6-sub 0.737
CYP3a4-inh 0.31
CYP3a4-sub 0.173
CL 6.772
T12 0.871
hERG 0.437
Ames 0.75
ROA 0.649
SkinSen 0.96
Carcinogencity 0.624
EI 0.706
Respiratory 0.946
NR-Aromatase 0.85
Antiviral Yes
Prediction 0.783116