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

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Chemoinformaics analysis of chorismic acid


Physiochemical Properties
Molecular Weight 226.184 nRot 4
Heavy Atom Molecular Weight 216.104 nRig 9
Exact Molecular Weight 226.048 nRing 1
Solubility: LogS -1.436 nHRing 0
Solubility: LogP -0.453 No. of Aliphatic Rings 1
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 4 APOL 28.1799
nHD 3 BPOL 13.5041
Medicinal Chemistry Properties
QED 0.469
Synth 3.981
Natural Product Likeliness 1.449
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.932
CACO-2 -5.975
Distribution
MDCK 0.0000288
BBB 0.2
PPB 0.591831
VDSS 0.281
Metabolism
FU 0.263148
CYP1A2-inh 0.027
CYP1A2-sub 0.025
CYP2c19-inh 0.042
CYP2c19-sub 0.038
CYP2c9-inh 0.227
CYP2c9-sub 0.058
CYP2d6-inh 0.024
CYP2d6-sub 0.109
CYP3a4-inh 0.014
CYP3a4-sub 0.03
Excretion
CL 1.979
T12 0.872
Toxicity
hERG 0.008
Ames 0.019
ROA 0.479
SkinSen 0.901
Carcinogencity 0.282
EI 0.975
Respiratory 0.067
NR-Aromatase 0.023
Antiviral Prediction
Antiviral No
Prediction 0.890192
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