Chemoinformaics analysis of DEHYDROANHYDROLYCORINE


Molecular Weight 249.269 nRot 0
Heavy Atom Molecular Weight 238.181 nRig 23
Exact Molecular Weight 249.079 nRing 5
Solubility: LogS -6.405 nHRing 3
Solubility: LogP 4.047 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 15
No. of Oxygen atom 2 No. of Arom Bond 16
nHA 3 APOL 36.7587
nHD 0 BPOL 16.2173
QED 0.477
Synth 2.623
Natural Product Likeliness 0.24
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.027
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.849
MDCK 0.0000271
BBB 0.781
PPB 0.972252
VDSS 1.156
FU 0.0196082
CYP1A2-inh 0.991
CYP1A2-sub 0.161
CYP2c19-inh 0.973
CYP2c19-sub 0.067
CYP2c9-inh 0.756
CYP2c9-sub 0.883
CYP2d6-inh 0.971
CYP2d6-sub 0.921
CYP3a4-inh 0.952
CYP3a4-sub 0.166
CL 16.322
T12 0.139
hERG 0.058
Ames 0.888
ROA 0.103
SkinSen 0.113
Carcinogencity 0.955
EI 0.314
Respiratory 0.307
NR-Aromatase 0.486
Antiviral Yes
Prediction 0.625955