Chemoinformaics analysis of urs-12-en-28-oic acid


Molecular Weight 456.711 nRot 1
Heavy Atom Molecular Weight 408.327 nRig 27
Exact Molecular Weight 456.36 nRing 5
Solubility: LogS -4.383 nHRing 0
Solubility: LogP 6.083 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 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 3 No. of Arom Bond 0
nHA 2 APOL 84.5121
nHD 2 BPOL 49.0219
QED 0.414
Synth 4.723
Natural Product Likeliness 3.186
NR-PPAR-gamma 0.89
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.011
CACO-2 -5.221
MDCK 0.0000139
BBB 0.719
PPB 0.988431
VDSS 0.815
FU 0.0224174
CYP1A2-inh 0.008
CYP1A2-sub 0.434
CYP2c19-inh 0.018
CYP2c19-sub 0.95
CYP2c9-inh 0.113
CYP2c9-sub 0.701
CYP2d6-inh 0.002
CYP2d6-sub 0.276
CYP3a4-inh 0.137
CYP3a4-sub 0.404
CL 3.671
T12 0.017
hERG 0.001
Ames 0.012
ROA 0.183
SkinSen 0.013
Carcinogencity 0.031
EI 0.137
Respiratory 0.968
NR-Aromatase 0.817
Antiviral No
Prediction 0.750755