Chemoinformaics analysis of neochebulagic-acid


Molecular Weight 274.316 nRot 5
Heavy Atom Molecular Weight 256.172 nRig 12
Exact Molecular Weight 274.121 nRing 2
Solubility: LogS -3.435 nHRing 0
Solubility: LogP 3.06 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 41.9303
nHD 2 BPOL 21.5297
QED 0.88
Synth 1.992
Natural Product Likeliness 0.783
NR-PPAR-gamma 0.055
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.216
Pgp-sub 0.031
HIA 0.006
CACO-2 -4.888
MDCK 0.0000154
BBB 0.047
PPB 0.972262
VDSS 1.258
FU 0.0228631
CYP1A2-inh 0.977
CYP1A2-sub 0.951
CYP2c19-inh 0.938
CYP2c19-sub 0.309
CYP2c9-inh 0.753
CYP2c9-sub 0.96
CYP2d6-inh 0.944
CYP2d6-sub 0.929
CYP3a4-inh 0.874
CYP3a4-sub 0.361
CL 12.812
T12 0.867
hERG 0.175
Ames 0.036
ROA 0.029
SkinSen 0.949
Carcinogencity 0.036
EI 0.957
Respiratory 0.393
NR-Aromatase 0.063
Antiviral No
Prediction 0.700821