Chemoinformaics analysis of 3beta-(Formyloxy)urs-12-ene-28-oic acid


Molecular Weight 484.721 nRot 3
Heavy Atom Molecular Weight 436.337 nRig 28
Exact Molecular Weight 484.355 nRing 5
Solubility: LogS -5.213 nHRing 0
Solubility: LogP 6.351 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 4 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 31 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 86.9841
nHD 1 BPOL 51.6259
QED 0.338
Synth 4.915
Natural Product Likeliness 3.175
NR-PPAR-gamma 0.929
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.008
CACO-2 -5.177
MDCK 0.0000143
BBB 0.788
PPB 0.981993
VDSS 0.579
FU 0.0218189
CYP1A2-inh 0.007
CYP1A2-sub 0.329
CYP2c19-inh 0.021
CYP2c19-sub 0.954
CYP2c9-inh 0.115
CYP2c9-sub 0.767
CYP2d6-inh 0.003
CYP2d6-sub 0.222
CYP3a4-inh 0.166
CYP3a4-sub 0.511
CL 2.159
T12 0.015
hERG 0
Ames 0.006
ROA 0.198
SkinSen 0.013
Carcinogencity 0.061
EI 0.042
Respiratory 0.962
NR-Aromatase 0.838
Antiviral Yes
Prediction 0.607184