Chemoinformaics analysis of 9-O-Demethylhomolycorine


Molecular Weight 301.342 nRot 1
Heavy Atom Molecular Weight 282.19 nRig 21
Exact Molecular Weight 301.131 nRing 4
Solubility: LogS -3.092 nHRing 2
Solubility: LogP 2.164 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 45.3671
nHD 1 BPOL 25.1109
QED 0.635
Synth 4.003
Natural Product Likeliness 2.438
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.018
HIA 0.06
CACO-2 -4.521
MDCK 0.0000181
BBB 0.995
PPB 0.701773
VDSS 1.989
FU 0.234527
CYP1A2-inh 0.082
CYP1A2-sub 0.598
CYP2c19-inh 0.032
CYP2c19-sub 0.854
CYP2c9-inh 0.039
CYP2c9-sub 0.619
CYP2d6-inh 0.792
CYP2d6-sub 0.858
CYP3a4-inh 0.137
CYP3a4-sub 0.532
CL 14.906
T12 0.631
hERG 0.025
Ames 0.033
ROA 0.838
SkinSen 0.041
Carcinogencity 0.927
EI 0.014
Respiratory 0.92
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.724667