Chemoinformaics analysis of 7alpha-Acetoxyroyleanone


Molecular Weight 374.477 nRot 2
Heavy Atom Molecular Weight 344.237 nRig 17
Exact Molecular Weight 374.209 nRing 3
Solubility: LogS -4.316 nHRing 0
Solubility: LogP 4.599 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 60.7538
nHD 1 BPOL 34.4362
QED 0.388
Synth 4.231
Natural Product Likeliness 1.887
NR-PPAR-gamma 0.677
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.9
Pgp-sub 0.002
HIA 0.704
CACO-2 -4.978
MDCK 0.0000244
BBB 0.084
PPB 0.996286
VDSS 2.204
FU 0.0331295
CYP1A2-inh 0.318
CYP1A2-sub 0.465
CYP2c19-inh 0.124
CYP2c19-sub 0.56
CYP2c9-inh 0.372
CYP2c9-sub 0.91
CYP2d6-inh 0.128
CYP2d6-sub 0.261
CYP3a4-inh 0.157
CYP3a4-sub 0.288
CL 1.513
T12 0.32
hERG 0.01
Ames 0.024
ROA 0.19
SkinSen 0.562
Carcinogencity 0.169
EI 0.834
Respiratory 0.912
NR-Aromatase 0.848
Antiviral Yes
Prediction 0.544039