Chemoinformaics analysis of (3beta,16alpha)-13,28-Epoxyoleanane-3,16-diol


Molecular Weight 458.727 nRot 0
Heavy Atom Molecular Weight 408.327 nRig 29
Exact Molecular Weight 458.376 nRing 6
Solubility: LogS -5.563 nHRing 1
Solubility: LogP 5.634 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 83 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 85.8456
nHD 2 BPOL 51.8964
QED 0.444
Synth 6.128
Natural Product Likeliness 3.152
NR-PPAR-gamma 0.458
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.297
Pgp-sub 0
HIA 0.013
CACO-2 -5.271
MDCK 0.0000202
BBB 0.058
PPB 0.94811
VDSS 1.155
FU 0.0291301
CYP1A2-inh 0.011
CYP1A2-sub 0.41
CYP2c19-inh 0.058
CYP2c19-sub 0.92
CYP2c9-inh 0.193
CYP2c9-sub 0.251
CYP2d6-inh 0.018
CYP2d6-sub 0.539
CYP3a4-inh 0.488
CYP3a4-sub 0.251
CL 5.826
T12 0.111
hERG 0.048
Ames 0.003
ROA 0.339
SkinSen 0.508
Carcinogencity 0.059
EI 0.222
Respiratory 0.98
NR-Aromatase 0.621
Antiviral No
Prediction 0.671295