Chemoinformaics analysis of 23-HYDROXYBETULINIC-ACID


Molecular Weight 472.71 nRot 3
Heavy Atom Molecular Weight 424.326 nRig 27
Exact Molecular Weight 472.355 nRing 5
Solubility: LogS -4.429 nHRing 0
Solubility: LogP 4.646 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 85.3141
nHD 3 BPOL 49.0219
QED 0.436
Synth 4.839
Natural Product Likeliness 3.023
NR-PPAR-gamma 0.566
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.022
CACO-2 -5.314
MDCK 0.0000168
BBB 0.562
PPB 0.955469
VDSS 0.784
FU 0.0338894
CYP1A2-inh 0.007
CYP1A2-sub 0.504
CYP2c19-inh 0.007
CYP2c19-sub 0.942
CYP2c9-inh 0.087
CYP2c9-sub 0.168
CYP2d6-inh 0.002
CYP2d6-sub 0.571
CYP3a4-inh 0.088
CYP3a4-sub 0.22
CL 5.097
T12 0.05
hERG 0.016
Ames 0.021
ROA 0.214
SkinSen 0.064
Carcinogencity 0.029
EI 0.014
Respiratory 0.915
NR-Aromatase 0.529
Antiviral No
Prediction 0.621377