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

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Chemoinformaics analysis of ABRUSOSIDE C


Physiochemical Properties
Molecular Weight 808.959 nRot 9
Heavy Atom Molecular Weight 744.447 nRig 42
Exact Molecular Weight 808.424 nRing 8
Solubility: LogS -2.967 nHRing 3
Solubility: LogP 0.901 No. of Aliphatic Rings 8
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 121 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 57 No. of Aromatic Carbocycles 0
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 2
No. of Carbon atom 42 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 15 No. of Arom Bond 0
nHA 14 APOL 124.845
nHD 8 BPOL 74.6212
Medicinal Chemistry Properties
QED 0.121
Synth 6.778
Natural Product Likeliness 2.777
NR-PPAR-gamma 0.852
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.856
Pgp-sub 0.035
HIA 0.983
CACO-2 -5.99
Distribution
MDCK 0.0000837
BBB 0.073
PPB 0.879329
VDSS 0.498
Metabolism
FU 0.0578049
CYP1A2-inh 0
CYP1A2-sub 0.247
CYP2c19-inh 0.001
CYP2c19-sub 0.463
CYP2c9-inh 0
CYP2c9-sub 0.08
CYP2d6-inh 0
CYP2d6-sub 0.098
CYP3a4-inh 0.093
CYP3a4-sub 0.056
Excretion
CL 1.013
T12 0.064
Toxicity
hERG 0.02
Ames 0.067
ROA 0.397
SkinSen 0.016
Carcinogencity 0.032
EI 0.003
Respiratory 0.216
NR-Aromatase 0.813
Antiviral Prediction
Antiviral Yes
Prediction 0.853424
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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