Chemoinformaics analysis of arteannuic acid alcohol


Molecular Weight 234.339 nRot 2
Heavy Atom Molecular Weight 212.163 nRig 13
Exact Molecular Weight 234.162 nRing 2
Solubility: LogS -3.1 nHRing 0
Solubility: LogP 4.369 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 41.3234
nHD 1 BPOL 22.9386
QED 0.585
Synth 4.255
Natural Product Likeliness 2.744
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.104
CACO-2 -4.685
MDCK 0.0000136
BBB 0.072
PPB 0.961513
VDSS 0.423
FU 0.0393809
CYP1A2-inh 0.261
CYP1A2-sub 0.37
CYP2c19-inh 0.034
CYP2c19-sub 0.595
CYP2c9-inh 0.369
CYP2c9-sub 0.376
CYP2d6-inh 0.008
CYP2d6-sub 0.221
CYP3a4-inh 0.029
CYP3a4-sub 0.199
CL 2.5
T12 0.682
hERG 0.031
Ames 0.014
ROA 0.947
SkinSen 0.636
Carcinogencity 0.678
EI 0.855
Respiratory 0.961
NR-Aromatase 0.496
Antiviral Yes
Prediction 0.919511