Chemoinformaics analysis of 1,2-Diacetoxylycorine


Molecular Weight 371.389 nRot 2
Heavy Atom Molecular Weight 350.221 nRig 25
Exact Molecular Weight 371.137 nRing 5
Solubility: LogS -2.954 nHRing 3
Solubility: LogP 2.005 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 48 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 7 APOL 53.3147
nHD 0 BPOL 31.4573
QED 0.58
Synth 4.192
Natural Product Likeliness 2.101
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.81
MDCK 0.0000281
BBB 0.985
PPB 0.586195
VDSS 1.333
FU 0.458896
CYP1A2-inh 0.641
CYP1A2-sub 0.092
CYP2c19-inh 0.125
CYP2c19-sub 0.453
CYP2c9-inh 0.048
CYP2c9-sub 0.278
CYP2d6-inh 0.969
CYP2d6-sub 0.402
CYP3a4-inh 0.723
CYP3a4-sub 0.326
CL 8.573
T12 0.325
hERG 0.014
Ames 0.105
ROA 0.898
SkinSen 0.056
Carcinogencity 0.727
EI 0.024
Respiratory 0.977
NR-Aromatase 0.005
Antiviral No
Prediction 0.564119