Chemoinformaics analysis of DIHYDROSANGUINARINE


Molecular Weight 333.343 nRot 0
Heavy Atom Molecular Weight 318.223 nRig 29
Exact Molecular Weight 333.1 nRing 6
Solubility: LogS -7.811 nHRing 3
Solubility: LogP 5.281 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 3
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 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 5 APOL 47.7099
nHD 0 BPOL 23.7021
QED 0.624
Synth 2.766
Natural Product Likeliness 1.081
NR-PPAR-gamma 0.047
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.023
Pgp-sub 0.007
HIA 0.001
CACO-2 -5.062
MDCK 0.0000302
BBB 0.225
PPB 0.960863
VDSS 0.712
FU 0.0102106
CYP1A2-inh 0.993
CYP1A2-sub 0.171
CYP2c19-inh 0.984
CYP2c19-sub 0.132
CYP2c9-inh 0.698
CYP2c9-sub 0.911
CYP2d6-inh 0.988
CYP2d6-sub 0.928
CYP3a4-inh 0.915
CYP3a4-sub 0.135
CL 16.77
T12 0.106
hERG 0.216
Ames 0.855
ROA 0.103
SkinSen 0.869
Carcinogencity 0.956
EI 0.068
Respiratory 0.906
NR-Aromatase 0.379
Antiviral Yes
Prediction 0.800997