Chemoinformaics analysis of Acetylatractylodinol


Molecular Weight 240.258 nRot 3
Heavy Atom Molecular Weight 228.162 nRig 10
Exact Molecular Weight 240.079 nRing 1
Solubility: LogS -3.17 nHRing 1
Solubility: LogP 3.384 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 3 APOL 35.4575
nHD 0 BPOL 16.3785
QED 0.601
Synth 3.412
Natural Product Likeliness 1.413
NR-PPAR-gamma 0.213
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.13
Pgp-sub 0.001
HIA 0.144
CACO-2 -4.302
MDCK 0.0000236
BBB 0.007
PPB 1.00727
VDSS 2.865
FU 0.0203997
CYP1A2-inh 0.991
CYP1A2-sub 0.089
CYP2c19-inh 0.952
CYP2c19-sub 0.152
CYP2c9-inh 0.954
CYP2c9-sub 0.493
CYP2d6-inh 0.923
CYP2d6-sub 0.19
CYP3a4-inh 0.892
CYP3a4-sub 0.327
CL 5.979
T12 0.767
hERG 0.064
Ames 0.722
ROA 0.943
SkinSen 0.966
Carcinogencity 0.453
EI 0.97
Respiratory 0.929
NR-Aromatase 0.852
Antiviral Yes
Prediction 0.5672