Chemoinformaics analysis of MENISPERINE CHLORIDE


Molecular Weight 391.895 nRot 3
Heavy Atom Molecular Weight 365.687 nRig 20
Exact Molecular Weight 391.155 nRing 4
Solubility: LogS 0.409 nHRing 1
Solubility: LogP 0.497 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 58.8946
nHD 1 BPOL 33.5714
QED 0.857
Synth 3.47
Natural Product Likeliness 1.935
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.996
HIA 0.871
CACO-2 -5.593
MDCK 0.00000877
BBB 0.105
PPB 0.505472
VDSS 2.381
FU 0.357505
CYP1A2-inh 0.054
CYP1A2-sub 0.973
CYP2c19-inh 0.019
CYP2c19-sub 0.645
CYP2c9-inh 0.001
CYP2c9-sub 0.503
CYP2d6-inh 0.009
CYP2d6-sub 0.941
CYP3a4-inh 0.045
CYP3a4-sub 0.878
CL 3.333
T12 0.854
hERG 0.15
Ames 0.157
ROA 0.603
SkinSen 0.055
Carcinogencity 0.017
EI 0.011
Respiratory 0.561
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.560577