Chemoinformaics analysis of 11-Hydroxynoracronycine


Molecular Weight 323.348 nRot 0
Heavy Atom Molecular Weight 306.212 nRig 22
Exact Molecular Weight 323.116 nRing 4
Solubility: LogS -3.967 nHRing 2
Solubility: LogP 3.875 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 5 APOL 47.3735
nHD 2 BPOL 21.3685
QED 0.623
Synth 3.019
Natural Product Likeliness 2.259
NR-PPAR-gamma 0.963
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.002
HIA 0.113
CACO-2 -4.745
MDCK 0.0000219
BBB 0.037
PPB 0.985281
VDSS 0.462
FU 0.0134102
CYP1A2-inh 0.962
CYP1A2-sub 0.714
CYP2c19-inh 0.573
CYP2c19-sub 0.146
CYP2c9-inh 0.808
CYP2c9-sub 0.921
CYP2d6-inh 0.835
CYP2d6-sub 0.537
CYP3a4-inh 0.559
CYP3a4-sub 0.151
CL 2.402
T12 0.255
hERG 0.021
Ames 0.85
ROA 0.771
SkinSen 0.565
Carcinogencity 0.924
EI 0.929
Respiratory 0.786
NR-Aromatase 0.788
Antiviral Yes
Prediction 0.686501