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

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Chemoinformaics analysis of 2,3-HHDPglucose


Physiochemical Properties
Molecular Weight 482.35 nRot 1
Heavy Atom Molecular Weight 464.206 nRig 27
Exact Molecular Weight 482.07 nRing 4
Solubility: LogS -1.528 nHRing 2
Solubility: LogP -0.702 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 14 No. of Arom Bond 12
nHA 14 APOL 56.6303
nHD 9 BPOL 25.0017
Medicinal Chemistry Properties
QED 0.17
Synth 4.912
Natural Product Likeliness 1.714
NR-PPAR-gamma 0.688
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.014
Pgp-sub 0.096
HIA 0.991
CACO-2 -6.64
Distribution
MDCK 0.00000914
BBB 0.014
PPB 0.900742
VDSS 0.707
Metabolism
FU 0.13923
CYP1A2-inh 0.027
CYP1A2-sub 0.016
CYP2c19-inh 0.007
CYP2c19-sub 0.043
CYP2c9-inh 0.007
CYP2c9-sub 0.06
CYP2d6-inh 0.003
CYP2d6-sub 0.119
CYP3a4-inh 0.018
CYP3a4-sub 0.012
Excretion
CL 5.854
T12 0.95
Toxicity
hERG 0.013
Ames 0.211
ROA 0.006
SkinSen 0.776
Carcinogencity 0.011
EI 0.151
Respiratory 0.014
NR-Aromatase 0.021
Antiviral Prediction
Antiviral Yes
Prediction 0.667949
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