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

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Chemoinformaics analysis of MARSDENOSIDE C


Physiochemical Properties
Molecular Weight 857.047 nRot 12
Heavy Atom Molecular Weight 788.503 nRig 43
Exact Molecular Weight 856.461 nRing 8
Solubility: LogS -4.847 nHRing 3
Solubility: LogP 4.088 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 129 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 61 No. of Aromatic Carbocycles 1
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 68 No. of Saturated Hetero Cycles 3
No. of Carbon atom 47 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 14 No. of Arom Bond 6
nHA 14 APOL 135.06
nHD 2 BPOL 86.4461
Medicinal Chemistry Properties
QED 0.157
Synth 6.806
Natural Product Likeliness 2.438
NR-PPAR-gamma 0.03
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.785
HIA 0.015
CACO-2 -5.073
Distribution
MDCK 0.0000713
BBB 0.012
PPB 0.950014
VDSS 0.889
Metabolism
FU 0.0189855
CYP1A2-inh 0
CYP1A2-sub 0.912
CYP2c19-inh 0.009
CYP2c19-sub 0.939
CYP2c9-inh 0.06
CYP2c9-sub 0.018
CYP2d6-inh 0.004
CYP2d6-sub 0.24
CYP3a4-inh 0.365
CYP3a4-sub 0.907
Excretion
CL 18.965
T12 0.011
Toxicity
hERG 0.494
Ames 0.078
ROA 0.997
SkinSen 0.034
Carcinogencity 0.028
EI 0.003
Respiratory 0.862
NR-Aromatase 0.907
Antiviral Prediction
Antiviral Yes
Prediction 0.903779
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A database of all the medicinal plants having PAN India presence.
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