Chemoinformaics analysis of 1alpha,2alpha,3beta,24-Tetrahydroxyolean-12-en-28-oic acid


Molecular Weight 504.708 nRot 2
Heavy Atom Molecular Weight 456.324 nRig 27
Exact Molecular Weight 504.345 nRing 5
Solubility: LogS -3.755 nHRing 0
Solubility: LogP 3.747 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 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 5 APOL 86.9181
nHD 5 BPOL 49.0219
QED 0.361
Synth 5.143
Natural Product Likeliness 3.248
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.015
Pgp-sub 0.01
HIA 0.012
CACO-2 -5.622
MDCK 0.00000667
BBB 0.205
PPB 0.823064
VDSS 0.472
FU 0.162011
CYP1A2-inh 0.007
CYP1A2-sub 0.416
CYP2c19-inh 0.004
CYP2c19-sub 0.695
CYP2c9-inh 0.015
CYP2c9-sub 0.133
CYP2d6-inh 0.003
CYP2d6-sub 0.078
CYP3a4-inh 0.256
CYP3a4-sub 0.111
CL 2.169
T12 0.5
hERG 0.021
Ames 0.027
ROA 0.508
SkinSen 0.056
Carcinogencity 0.025
EI 0.014
Respiratory 0.975
NR-Aromatase 0.808
Antiviral Yes
Prediction 0.573212