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

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Chemoinformaics analysis of Plantamajoside


Physiochemical Properties
Molecular Weight 640.591 nRot 11
Heavy Atom Molecular Weight 604.303 nRig 26
Exact Molecular Weight 640.2 nRing 4
Solubility: LogS -1.821 nHRing 2
Solubility: LogP -0.346 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 81 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 16 No. of Arom Bond 12
nHA 16 APOL 85.2665
nHD 10 BPOL 45.6635
Medicinal Chemistry Properties
QED 0.072
Synth 4.738
Natural Product Likeliness 1.614
NR-PPAR-gamma 0.117
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.973
HIA 0.995
CACO-2 -6.656
Distribution
MDCK 0.0000245
BBB 0.12
PPB 0.93192
VDSS 0.308
Metabolism
FU 0.0914081
CYP1A2-inh 0.09
CYP1A2-sub 0.01
CYP2c19-inh 0.035
CYP2c19-sub 0.049
CYP2c9-inh 0.034
CYP2c9-sub 0.13
CYP2d6-inh 0.02
CYP2d6-sub 0.149
CYP3a4-inh 0.049
CYP3a4-sub 0.017
Excretion
CL 1.431
T12 0.853
Toxicity
hERG 0.132
Ames 0.339
ROA 0.05
SkinSen 0.962
Carcinogencity 0.031
EI 0.026
Respiratory 0.014
NR-Aromatase 0.846
Antiviral Prediction
Antiviral Yes
Prediction 0.719689
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