Chemoinformaics analysis of BARRINGTOGENOL-C-21-ANGELATE


Molecular Weight 572.827 nRot 3
Heavy Atom Molecular Weight 516.379 nRig 28
Exact Molecular Weight 572.408 nRing 5
Solubility: LogS -4.124 nHRing 0
Solubility: LogP 4.708 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 97 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 100.602
nHD 4 BPOL 58.7836
QED 0.2
Synth 5.293
Natural Product Likeliness 3.472
NR-PPAR-gamma 0.659
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.984
Pgp-sub 0.011
HIA 0.101
CACO-2 -4.871
MDCK 0.0000165
BBB 0.975
PPB 0.935414
VDSS 1.357
FU 0.0533385
CYP1A2-inh 0.003
CYP1A2-sub 0.127
CYP2c19-inh 0.019
CYP2c19-sub 0.922
CYP2c9-inh 0.112
CYP2c9-sub 0.337
CYP2d6-inh 0.041
CYP2d6-sub 0.21
CYP3a4-inh 0.345
CYP3a4-sub 0.362
CL 10.526
T12 0.021
hERG 0.005
Ames 0.02
ROA 0.093
SkinSen 0.014
Carcinogencity 0.012
EI 0.047
Respiratory 0.973
NR-Aromatase 0.826
Antiviral Yes
Prediction 0.611557