Chemoinformaics analysis of Scopadulcic acid B


Molecular Weight 438.564 nRot 3
Heavy Atom Molecular Weight 404.292 nRig 28
Exact Molecular Weight 438.241 nRing 5
Solubility: LogS -4.497 nHRing 0
Solubility: LogP 4.469 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 66 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 4 APOL 71.771
nHD 1 BPOL 38.449
QED 0.65
Synth 5.531
Natural Product Likeliness 2.439
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.133
Pgp-sub 0.001
HIA 0.005
CACO-2 -5.49
MDCK 0.0000199
BBB 0.117
PPB 0.957922
VDSS 0.395
FU 0.0510757
CYP1A2-inh 0.022
CYP1A2-sub 0.521
CYP2c19-inh 0.028
CYP2c19-sub 0.815
CYP2c9-inh 0.244
CYP2c9-sub 0.323
CYP2d6-inh 0.005
CYP2d6-sub 0.055
CYP3a4-inh 0.651
CYP3a4-sub 0.215
CL 2.894
T12 0.576
hERG 0.236
Ames 0.007
ROA 0.086
SkinSen 0.365
Carcinogencity 0.43
EI 0.075
Respiratory 0.913
NR-Aromatase 0.502
Antiviral Yes
Prediction 0.920069