Chemoinformaics analysis of Picrocrocinic acid


Molecular Weight 346.376 nRot 4
Heavy Atom Molecular Weight 320.168 nRig 1
Exact Molecular Weight 346.163 nRing 2
Solubility: LogS 0.692 nHRing 1
Solubility: LogP -0.78 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 7 APOL 50.4726
nHD 5 BPOL 30.4234
QED 0.514
Synth 2.388
Natural Product Likeliness 1.11
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.035
HIA 0.005
CACO-2 -4.321
MDCK 0.0000487
BBB 0.854
PPB 0.136737
VDSS 0.67
FU 0.886545
CYP1A2-inh 0.045
CYP1A2-sub 0.572
CYP2c19-inh 0.023
CYP2c19-sub 0.535
CYP2c9-inh 0.005
CYP2c9-sub 0.439
CYP2d6-inh 0.004
CYP2d6-sub 0.401
CYP3a4-inh 0.005
CYP3a4-sub 0.182
CL 6.094
T12 0.892
hERG 0.027
Ames 0.024
ROA 0.023
SkinSen 0.292
Carcinogencity 0.048
EI 0.995
Respiratory 0.024
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.818042