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

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Chemoinformaics analysis of RUBROBRASSICIN


Physiochemical Properties
Molecular Weight 757.671 nRot 10
Heavy Atom Molecular Weight 716.343 nRig 35
Exact Molecular Weight 757.219 nRing 6
Solubility: LogS -1.163 nHRing 4
Solubility: LogP -1.994 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 94 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 2
nHetero 20 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 20 No. of Arom Bond 17
nHA 19 APOL 98.4885
nHD 13 BPOL 53.2835
Medicinal Chemistry Properties
QED 0.088
Synth 5.457
Natural Product Likeliness 1.5
NR-PPAR-gamma 0.518
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.977
HIA 0.996
CACO-2 -6.508
Distribution
MDCK 0.000257588
BBB 0.491
PPB 0.513911
VDSS 0.4
Metabolism
FU 0.323671
CYP1A2-inh 0.002
CYP1A2-sub 0.005
CYP2c19-inh 0.001
CYP2c19-sub 0.055
CYP2c9-inh 0
CYP2c9-sub 0.088
CYP2d6-inh 0
CYP2d6-sub 0.113
CYP3a4-inh 0.002
CYP3a4-sub 0
Excretion
CL 1.043
T12 0.372
Toxicity
hERG 0.011
Ames 0.14
ROA 0.068
SkinSen 0.004
Carcinogencity 0.134
EI 0.003
Respiratory 0.002
NR-Aromatase 0.934
Antiviral Prediction
Antiviral Yes
Prediction 0.809911
OSADHI

A database of all the medicinal plants having PAN India presence.
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