Chemoinformaics analysis of (+)-O-METHYLARMEPAVINE


Molecular Weight 327.424 nRot 5
Heavy Atom Molecular Weight 302.224 nRig 17
Exact Molecular Weight 327.183 nRing 3
Solubility: LogS -2.852 nHRing 1
Solubility: LogP 3.085 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 4 APOL 53.5758
nHD 0 BPOL 31.9982
QED 0.841
Synth 2.488
Natural Product Likeliness 0.561
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.997
Pgp-sub 0.815
HIA 0.003
CACO-2 -4.577
MDCK 0.0000236
BBB 0.99
PPB 0.762073
VDSS 2.053
FU 0.0778397
CYP1A2-inh 0.173
CYP1A2-sub 0.975
CYP2c19-inh 0.289
CYP2c19-sub 0.967
CYP2c9-inh 0.022
CYP2c9-sub 0.721
CYP2d6-inh 0.757
CYP2d6-sub 0.952
CYP3a4-inh 0.089
CYP3a4-sub 0.929
CL 11.059
T12 0.602
hERG 0.948
Ames 0.273
ROA 0.687
SkinSen 0.376
Carcinogencity 0.064
EI 0.011
Respiratory 0.925
NR-Aromatase 0.025
Antiviral No
Prediction 0.688458