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

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Chemoinformaics analysis of Anogeissusins A


Physiochemical Properties
Molecular Weight 2123.51 nRot 3
Heavy Atom Molecular Weight 2061.01 nRig 135
Exact Molecular Weight 2122.2 nRing 23
Solubility: LogS -3.207 nHRing 11
Solubility: LogP 3.356 No. of Aliphatic Rings 11
Acid Count 0 No. of Aromatic Rings 12
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 215 No. of Aliphatic Hetero Cycles 11
No. of Heavy Atom 153 No. of Aromatic Carbocycles 12
nHetero 56 No. of Aromatic Hetero Cycles 0
nBridge Head 12 No. Saturated Carbocycles 0
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 0
No. of Carbon atom 97 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 72
No. of Oxygen atom 56 No. of Arom Bond 72
nHA 56 APOL 248.243
nHD 35 BPOL 89.9748
Medicinal Chemistry Properties
QED 0.063
Synth 9.109
Natural Product Likeliness 0.705
NR-PPAR-gamma 0
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.007
Pgp-sub 0
HIA 1
CACO-2 -8.204
Distribution
MDCK 0.000000285
BBB 0
PPB 1.11452
VDSS -0.688
Metabolism
FU 17.1007
CYP1A2-inh 0
CYP1A2-sub 0
CYP2c19-inh 0
CYP2c19-sub 0.004
CYP2c9-inh 0.013
CYP2c9-sub 0.001
CYP2d6-inh 0
CYP2d6-sub 0.01
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 6.526
T12 0.683
Toxicity
hERG 0
Ames 0.014
ROA 0
SkinSen 0.973
Carcinogencity 0
EI 0.968
Respiratory 0
NR-Aromatase 0.023
Antiviral Prediction
Antiviral Yes
Prediction 0.720481
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