Chemoinformaics analysis of 1-O-Formylrocagloic acid


Molecular Weight 506.507 nRot 8
Heavy Atom Molecular Weight 480.299 nRig 28
Exact Molecular Weight 506.158 nRing 5
Solubility: LogS -4.179 nHRing 1
Solubility: LogP 3.587 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 63 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 3
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 9 No. of Arom Bond 18
nHA 8 APOL 71.3146
nHD 2 BPOL 36.4994
QED 0.444
Synth 4.134
Natural Product Likeliness 1.555
NR-PPAR-gamma 0.21
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.011
HIA 0.037
CACO-2 -5.709
MDCK 0.000021
BBB 0.312
PPB 0.880198
VDSS 1.046
FU 0.0895437
CYP1A2-inh 0.029
CYP1A2-sub 0.58
CYP2c19-inh 0.324
CYP2c19-sub 0.845
CYP2c9-inh 0.746
CYP2c9-sub 0.754
CYP2d6-inh 0.044
CYP2d6-sub 0.706
CYP3a4-inh 0.762
CYP3a4-sub 0.666
CL 5.603
T12 0.394
hERG 0.063
Ames 0.508
ROA 0.787
SkinSen 0.029
Carcinogencity 0.536
EI 0.011
Respiratory 0.866
NR-Aromatase 0.863
Antiviral Yes
Prediction 0.908697