Chemoinformaics analysis of Adenostemmoic acid B


Molecular Weight 348.439 nRot 1
Heavy Atom Molecular Weight 320.215 nRig 22
Exact Molecular Weight 348.194 nRing 4
Solubility: LogS -3.161 nHRing 0
Solubility: LogP 1.164 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 56.0802
nHD 3 BPOL 29.8258
QED 0.632
Synth 5.991
Natural Product Likeliness 3.157
NR-PPAR-gamma 0.126
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.005
HIA 0.028
CACO-2 -5.437
MDCK 0.0000158
BBB 0.862
PPB 0.692649
VDSS 0.336
FU 0.332646
CYP1A2-inh 0.013
CYP1A2-sub 0.527
CYP2c19-inh 0.017
CYP2c19-sub 0.645
CYP2c9-inh 0.052
CYP2c9-sub 0.116
CYP2d6-inh 0.005
CYP2d6-sub 0.109
CYP3a4-inh 0.068
CYP3a4-sub 0.144
CL 1.749
T12 0.667
hERG 0.068
Ames 0.232
ROA 0.941
SkinSen 0.872
Carcinogencity 0.757
EI 0.076
Respiratory 0.976
NR-Aromatase 0.882
Antiviral Yes
Prediction 0.556963