Chemoinformaics analysis of 3-ALPHA-HYDROXY-URS-9-12-DIEN-24-OIC-ACID


Molecular Weight 336.296 nRot 3
Heavy Atom Molecular Weight 320.168 nRig 18
Exact Molecular Weight 336.085 nRing 3
Solubility: LogS -1.47 nHRing 1
Solubility: LogP 0.523 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 8 APOL 43.8047
nHD 4 BPOL 21.2593
QED 0.34
Synth 4.738
Natural Product Likeliness 1.901
NR-PPAR-gamma 0.954
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.059
HIA 0.833
CACO-2 -5.676
MDCK 0.0000164
BBB 0.64
PPB 0.819023
VDSS 0.65
FU 0.183925
CYP1A2-inh 0.033
CYP1A2-sub 0.101
CYP2c19-inh 0.069
CYP2c19-sub 0.11
CYP2c9-inh 0.051
CYP2c9-sub 0.845
CYP2d6-inh 0.018
CYP2d6-sub 0.269
CYP3a4-inh 0.081
CYP3a4-sub 0.178
CL 13.406
T12 0.877
hERG 0.033
Ames 0.035
ROA 0.158
SkinSen 0.425
Carcinogencity 0.285
EI 0.013
Respiratory 0.029
NR-Aromatase 0.81
Antiviral Yes
Prediction 0.754402