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

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Chemoinformaics analysis of Vitexin rhamnoside


Physiochemical Properties
Molecular Weight 578.523 nRot 5
Heavy Atom Molecular Weight 548.283 nRig 30
Exact Molecular Weight 578.164 nRing 5
Solubility: LogS -3.927 nHRing 3
Solubility: LogP 0.623 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 14 No. of Arom Bond 17
nHA 14 APOL 76.3218
nHD 9 BPOL 37.9082
Medicinal Chemistry Properties
QED 0.169
Synth 4.681
Natural Product Likeliness 1.963
NR-PPAR-gamma 0.12
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.007
Pgp-sub 0.999
HIA 0.892
CACO-2 -6.443
Distribution
MDCK 0.0000285
BBB 0.068
PPB 0.778306
VDSS 0.676
Metabolism
FU 0.148977
CYP1A2-inh 0.107
CYP1A2-sub 0.025
CYP2c19-inh 0.026
CYP2c19-sub 0.064
CYP2c9-inh 0.005
CYP2c9-sub 0.286
CYP2d6-inh 0.024
CYP2d6-sub 0.139
CYP3a4-inh 0.018
CYP3a4-sub 0.005
Excretion
CL 1.255
T12 0.462
Toxicity
hERG 0.106
Ames 0.829
ROA 0.029
SkinSen 0.584
Carcinogencity 0.163
EI 0.024
Respiratory 0.099
NR-Aromatase 0.918
Antiviral Prediction
Antiviral Yes
Prediction 0.842003
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