Chemoinformaics analysis of (+)-PINIFOLIC-ACID


Molecular Weight 334.5 nRot 6
Heavy Atom Molecular Weight 300.228 nRig 14
Exact Molecular Weight 334.251 nRing 2
Solubility: LogS -4.814 nHRing 0
Solubility: LogP 4.181 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 60.147
nHD 0 BPOL 37.581
QED 0.392
Synth 4.306
Natural Product Likeliness 2.892
NR-PPAR-gamma 0.034
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.764
Pgp-sub 0
HIA 0.003
CACO-2 -4.742
MDCK 0.0000198
BBB 0.96
PPB 0.625982
VDSS 1.19
FU 0.191835
CYP1A2-inh 0.068
CYP1A2-sub 0.547
CYP2c19-inh 0.201
CYP2c19-sub 0.895
CYP2c9-inh 0.234
CYP2c9-sub 0.228
CYP2d6-inh 0.073
CYP2d6-sub 0.854
CYP3a4-inh 0.732
CYP3a4-sub 0.257
CL 11.46
T12 0.071
hERG 0.007
Ames 0.049
ROA 0.059
SkinSen 0.399
Carcinogencity 0.134
EI 0.07
Respiratory 0.934
NR-Aromatase 0.226
Antiviral Yes
Prediction 0.607284