Chemoinformaics analysis of CIS-DEHYDROMATRICARIA-ESTER


Molecular Weight 176.215 nRot 2
Heavy Atom Molecular Weight 164.119 nRig 4
Exact Molecular Weight 176.084 nRing 0
Solubility: LogS -3.084 nHRing 0
Solubility: LogP 3.1 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 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 12 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 27.9755
nHD 0 BPOL 14.6425
QED 0.362
Synth 3.343
Natural Product Likeliness 2.429
NR-PPAR-gamma 0.8
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.009
Pgp-sub 0
HIA 0.057
CACO-2 -4.082
MDCK 0.0000396
BBB 0.018
PPB 0.993499
VDSS 1.163
FU 0.0183445
CYP1A2-inh 0.984
CYP1A2-sub 0.722
CYP2c19-inh 0.953
CYP2c19-sub 0.788
CYP2c9-inh 0.913
CYP2c9-sub 0.891
CYP2d6-inh 0.758
CYP2d6-sub 0.252
CYP3a4-inh 0.845
CYP3a4-sub 0.21
CL 8.072
T12 0.639
hERG 0.014
Ames 0.614
ROA 0.784
SkinSen 0.961
Carcinogencity 0.726
EI 0.94
Respiratory 0.932
NR-Aromatase 0.835
Antiviral No
Prediction 0.778086