Chemoinformaics analysis of N-Methylholarrhimine


Molecular Weight 101.149 nRot 0
Heavy Atom Molecular Weight 90.061 nRig 6
Exact Molecular Weight 101.084 nRing 1
Solubility: LogS 0.968 nHRing 1
Solubility: LogP -0.147 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 1
No. of Carbon atom 5 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 17.5867
nHD 0 BPOL 14.4813
QED 0.424
Synth 2.053
Natural Product Likeliness -1.353
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.006
HIA 0.003
CACO-2 -4.388
MDCK 0.0000101
BBB 0.962
PPB 0.0979029
VDSS 1.178
FU 0.899696
CYP1A2-inh 0.031
CYP1A2-sub 0.216
CYP2c19-inh 0.023
CYP2c19-sub 0.934
CYP2c9-inh 0.002
CYP2c9-sub 0.259
CYP2d6-inh 0.004
CYP2d6-sub 0.87
CYP3a4-inh 0.003
CYP3a4-sub 0.202
CL 7.833
T12 0.512
hERG 0.031
Ames 0.075
ROA 0.403
SkinSen 0.836
Carcinogencity 0.893
EI 0.934
Respiratory 0.829
NR-Aromatase 0.005
Antiviral No
Prediction 0.936229