Chemoinformaics analysis of imbricatolic-acid


Molecular Weight 124.183 nRot 3
Heavy Atom Molecular Weight 112.087 nRig 2
Exact Molecular Weight 124.089 nRing 0
Solubility: LogS -6.244 nHRing 0
Solubility: LogP 7.12 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 22.1635
nHD 0 BPOL 12.9065
QED 0.195
Synth 2.26
Natural Product Likeliness 1.127
NR-PPAR-gamma 0.68
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.753
MDCK 0.0000116
BBB 0.798
PPB 0.960738
VDSS 3.799
FU 0.0171372
CYP1A2-inh 0.373
CYP1A2-sub 0.187
CYP2c19-inh 0.4
CYP2c19-sub 0.061
CYP2c9-inh 0.216
CYP2c9-sub 0.946
CYP2d6-inh 0.393
CYP2d6-sub 0.185
CYP3a4-inh 0.354
CYP3a4-sub 0.041
CL 4.043
T12 0.14
hERG 0.267
Ames 0.018
ROA 0.009
SkinSen 0.983
Carcinogencity 0.179
EI 0.948
Respiratory 0.932
NR-Aromatase 0.323
Antiviral No
Prediction 0.956486