Chemoinformaics analysis of 6-ALPHA-SENECIOYLOXYCHAPARRINONE


Molecular Weight 476.522 nRot 2
Heavy Atom Molecular Weight 444.266 nRig 28
Exact Molecular Weight 476.205 nRing 5
Solubility: LogS -4.374 nHRing 2
Solubility: LogP 1.93 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 66 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 25 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 70.3054
nHD 3 BPOL 39.9146
QED 0.339
Synth 6.693
Natural Product Likeliness 3.01
NR-PPAR-gamma 0.436
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.998
Pgp-sub 0.947
HIA 0.914
CACO-2 -5.236
MDCK 0.0000666
BBB 0.991
PPB 0.716755
VDSS 0.644
FU 0.308954
CYP1A2-inh 0.005
CYP1A2-sub 0.736
CYP2c19-inh 0.058
CYP2c19-sub 0.632
CYP2c9-inh 0.052
CYP2c9-sub 0.061
CYP2d6-inh 0.008
CYP2d6-sub 0.134
CYP3a4-inh 0.5
CYP3a4-sub 0.313
CL 9.393
T12 0.087
hERG 0.002
Ames 0.015
ROA 0.75
SkinSen 0.037
Carcinogencity 0.053
EI 0.008
Respiratory 0.379
NR-Aromatase 0.164
Antiviral Yes
Prediction 0.774374