OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of grindelic-acid


Physiochemical Properties
Molecular Weight 156.225 nRot 3
Heavy Atom Molecular Weight 140.097 nRig 0
Exact Molecular Weight 156.115 nRing 1
Solubility: LogS -4.763 nHRing 1
Solubility: LogP 3.015 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 9 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 27.3027
nHD 0 BPOL 18.6553
Medicinal Chemistry Properties
QED 0.452
Synth 3.245
Natural Product Likeliness 0.733
NR-PPAR-gamma 0.035
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.007
HIA 0.003
CACO-2 -4.356
Distribution
MDCK 0.0000272
BBB 0.772
PPB 0.702
VDSS 1.16
Metabolism
FU 0.15005
CYP1A2-inh 0.896
CYP1A2-sub 0.935
CYP2c19-inh 0.974
CYP2c19-sub 0.9
CYP2c9-inh 0.793
CYP2c9-sub 0.866
CYP2d6-inh 0.131
CYP2d6-sub 0.87
CYP3a4-inh 0.023
CYP3a4-sub 0.199
Excretion
CL 11.898
T12 0.161
Toxicity
hERG 0.16
Ames 0.593
ROA 0.329
SkinSen 0.943
Carcinogencity 0.407
EI 0.995
Respiratory 0.971
NR-Aromatase 0.031
Antiviral Prediction
Antiviral No
Prediction 0.94158
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