Chemoinformaics analysis of (+)-Abscissic-Acid


Molecular Weight 292.375 nRot 4
Heavy Atom Molecular Weight 268.183 nRig 10
Exact Molecular Weight 292.167 nRing 1
Solubility: LogS -2.931 nHRing 0
Solubility: LogP 2.945 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 47.601
nHD 1 BPOL 27.549
QED 0.491
Synth 3.688
Natural Product Likeliness 2.304
NR-PPAR-gamma 0.121
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.722
Pgp-sub 0.005
HIA 0.01
CACO-2 -4.656
MDCK 0.0000364
BBB 0.728
PPB 0.847524
VDSS 1.498
FU 0.128765
CYP1A2-inh 0.124
CYP1A2-sub 0.396
CYP2c19-inh 0.907
CYP2c19-sub 0.828
CYP2c9-inh 0.726
CYP2c9-sub 0.161
CYP2d6-inh 0.086
CYP2d6-sub 0.131
CYP3a4-inh 0.346
CYP3a4-sub 0.74
CL 6.548
T12 0.715
hERG 0.036
Ames 0.016
ROA 0.501
SkinSen 0.941
Carcinogencity 0.573
EI 0.092
Respiratory 0.698
NR-Aromatase 0.735
Antiviral Yes
Prediction 0.686048