Chemoinformaics analysis of trans-dehydromatricaria ester


Molecular Weight 172.183 nRot 1
Heavy Atom Molecular Weight 164.119 nRig 5
Exact Molecular Weight 172.052 nRing 0
Solubility: LogS -3.206 nHRing 0
Solubility: LogP 2.959 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 25.3083
nHD 0 BPOL 10.6297
QED 0.331
Synth 3.677
Natural Product Likeliness 2.654
NR-PPAR-gamma 0.871
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.03
Pgp-sub 0
HIA 0.79
CACO-2 -4.301
MDCK 0.0000705
BBB 0.004
PPB 1.01621
VDSS 0.982
FU 0.0313808
CYP1A2-inh 0.979
CYP1A2-sub 0.535
CYP2c19-inh 0.922
CYP2c19-sub 0.708
CYP2c9-inh 0.902
CYP2c9-sub 0.657
CYP2d6-inh 0.719
CYP2d6-sub 0.201
CYP3a4-inh 0.813
CYP3a4-sub 0.217
CL 8.372
T12 0.534
hERG 0.003
Ames 0.69
ROA 0.936
SkinSen 0.968
Carcinogencity 0.56
EI 0.96
Respiratory 0.857
NR-Aromatase 0.896
Antiviral No
Prediction 0.737821