Chemoinformaics analysis of Dtxsid40993184


Molecular Weight 670.718 nRot 2
Heavy Atom Molecular Weight 636.446 nRig 12
Exact Molecular Weight 670.232 nRing 10
Solubility: LogS -6.246 nHRing 2
Solubility: LogP 5.529 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 8
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 84 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 50 No. of Aromatic Carbocycles 8
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 40 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 28
No. of Oxygen atom 8 No. of Arom Bond 35
nHA 10 APOL 98.087
nHD 8 BPOL 36.985
QED 0.52
Synth 4.227
Natural Product Likeliness 2.096
NR-PPAR-gamma 0.323
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.995
Pgp-sub 0.012
HIA 0.008
CACO-2 -4.555
MDCK 0.0000172
BBB 0.198
PPB 0.885548
VDSS 1.45
FU 0.0834647
CYP1A2-inh 0.095
CYP1A2-sub 0.121
CYP2c19-inh 0.694
CYP2c19-sub 0.77
CYP2c9-inh 0.49
CYP2c9-sub 0.151
CYP2d6-inh 0.034
CYP2d6-sub 0.196
CYP3a4-inh 0.428
CYP3a4-sub 0.31
CL 12.633
T12 0.025
hERG 0.002
Ames 0.028
ROA 0.456
SkinSen 0.16
Carcinogencity 0.044
EI 0.018
Respiratory 0.911
NR-Aromatase 0.038
Antiviral Yes
Prediction 0.911982