Chemoinformaics analysis of peucenin-7-methyl ether


Molecular Weight 274.316 nRot 3
Heavy Atom Molecular Weight 256.172 nRig 13
Exact Molecular Weight 274.121 nRing 2
Solubility: LogS -3.456 nHRing 1
Solubility: LogP 4.139 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 41.9303
nHD 1 BPOL 22.3977
QED 0.872
Synth 2.672
Natural Product Likeliness 2.102
NR-PPAR-gamma 0.935
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0.029
HIA 0.027
CACO-2 -4.689
MDCK 0.0000135
BBB 0.037
PPB 0.787103
VDSS 1.121
FU 0.12688
CYP1A2-inh 0.909
CYP1A2-sub 0.959
CYP2c19-inh 0.816
CYP2c19-sub 0.739
CYP2c9-inh 0.671
CYP2c9-sub 0.913
CYP2d6-inh 0.236
CYP2d6-sub 0.773
CYP3a4-inh 0.231
CYP3a4-sub 0.247
CL 8.085
T12 0.42
hERG 0.007
Ames 0.14
ROA 0.141
SkinSen 0.694
Carcinogencity 0.272
EI 0.239
Respiratory 0.478
NR-Aromatase 0.577
Antiviral Yes
Prediction 0.701748