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

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Chemoinformaics analysis of (–) rabdosiin


Physiochemical Properties
Molecular Weight 718.62 nRot 11
Heavy Atom Molecular Weight 688.38 nRig 32
Exact Molecular Weight 718.153 nRing 5
Solubility: LogS -5.458 nHRing 0
Solubility: LogP 1.696 No. of Aliphatic Rings 1
Acid Count 2 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 52 No. of Aromatic Carbocycles 4
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 16 No. of Arom Bond 24
nHA 14 APOL 92.9558
nHD 10 BPOL 37.0402
Medicinal Chemistry Properties
QED 0.05
Synth 4.399
Natural Product Likeliness 0.592
NR-PPAR-gamma 0.517
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 1
CACO-2 -6.981
Distribution
MDCK 0.00000313
BBB 0.016
PPB 0.901726
VDSS 0.264
Metabolism
FU 0.0842258
CYP1A2-inh 0.368
CYP1A2-sub 0.014
CYP2c19-inh 0.047
CYP2c19-sub 0.022
CYP2c9-inh 0.464
CYP2c9-sub 0.125
CYP2d6-inh 0.001
CYP2d6-sub 0.127
CYP3a4-inh 0.024
CYP3a4-sub 0.002
Excretion
CL 10.481
T12 0.958
Toxicity
hERG 0.013
Ames 0.072
ROA 0.031
SkinSen 0.96
Carcinogencity 0.043
EI 0.904
Respiratory 0.01
NR-Aromatase 0.343
Antiviral Prediction
Antiviral Yes
Prediction 0.914754
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A database of all the medicinal plants having PAN India presence.
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