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

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Chemoinformaics analysis of MARSDENOSIDE A


Physiochemical Properties
Molecular Weight 835.041 nRot 12
Heavy Atom Molecular Weight 764.481 nRig 38
Exact Molecular Weight 834.477 nRing 7
Solubility: LogS -4.839 nHRing 3
Solubility: LogP 3.524 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 129 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 59 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 3
No. of Carbon atom 45 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 14 APOL 133.054
nHD 2 BPOL 88.4525
Medicinal Chemistry Properties
QED 0.117
Synth 6.98
Natural Product Likeliness 2.822
NR-PPAR-gamma 0.025
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.951
HIA 0.027
CACO-2 -5
Distribution
MDCK 0.0000705
BBB 0.01
PPB 0.872369
VDSS 1.027
Metabolism
FU 0.0564057
CYP1A2-inh 0
CYP1A2-sub 0.948
CYP2c19-inh 0.011
CYP2c19-sub 0.951
CYP2c9-inh 0.049
CYP2c9-sub 0.012
CYP2d6-inh 0.005
CYP2d6-sub 0.193
CYP3a4-inh 0.752
CYP3a4-sub 0.916
Excretion
CL 17.901
T12 0.015
Toxicity
hERG 0.541
Ames 0.065
ROA 0.994
SkinSen 0.028
Carcinogencity 0.025
EI 0.003
Respiratory 0.949
NR-Aromatase 0.853
Antiviral Prediction
Antiviral Yes
Prediction 0.849172
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A database of all the medicinal plants having PAN India presence.
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