Chemoinformaics analysis of Adenostemmoic acid C


Molecular Weight 368.47 nRot 2
Heavy Atom Molecular Weight 336.214 nRig 20
Exact Molecular Weight 368.22 nRing 4
Solubility: LogS -2.901 nHRing 0
Solubility: LogP 1.202 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 32 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 6 No. of Arom Bond 0
nHA 5 APOL 59.5494
nHD 5 BPOL 32.9706
QED 0.499
Synth 6.031
Natural Product Likeliness 3.078
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.214
Pgp-sub 0.685
HIA 0.459
CACO-2 -5.538
MDCK 0.0000751
BBB 0.441
PPB 0.410285
VDSS 0.338
FU 0.384166
CYP1A2-inh 0.008
CYP1A2-sub 0.555
CYP2c19-inh 0.003
CYP2c19-sub 0.272
CYP2c9-inh 0.004
CYP2c9-sub 0.056
CYP2d6-inh 0.004
CYP2d6-sub 0.109
CYP3a4-inh 0.114
CYP3a4-sub 0.04
CL 1.803
T12 0.612
hERG 0.059
Ames 0.023
ROA 0.837
SkinSen 0.842
Carcinogencity 0.716
EI 0.216
Respiratory 0.976
NR-Aromatase 0.244
Antiviral Yes
Prediction 0.595009