Chemoinformaics analysis of 11-METHOXY-HENNINGSAMINE


Molecular Weight 424.497 nRot 2
Heavy Atom Molecular Weight 396.273 nRig 29
Exact Molecular Weight 424.2 nRing 6
Solubility: LogS -2.93 nHRing 4
Solubility: LogP 1.838 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 59 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 31 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 24 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 6 APOL 64.9602
nHD 0 BPOL 38.4538
QED 0.536
Synth 5.845
Natural Product Likeliness 2.332
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.992
Pgp-sub 0.013
HIA 0.677
CACO-2 -4.719
MDCK 0.0000684
BBB 0.816
PPB 0.483002
VDSS 0.915
FU 0.588667
CYP1A2-inh 0.021
CYP1A2-sub 0.201
CYP2c19-inh 0.039
CYP2c19-sub 0.92
CYP2c9-inh 0.027
CYP2c9-sub 0.272
CYP2d6-inh 0.094
CYP2d6-sub 0.559
CYP3a4-inh 0.18
CYP3a4-sub 0.914
CL 4.089
T12 0.123
hERG 0.008
Ames 0.028
ROA 0.923
SkinSen 0.046
Carcinogencity 0.954
EI 0.009
Respiratory 0.918
NR-Aromatase 0.02
Antiviral Yes
Prediction 0.853227