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

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Chemoinformaics analysis of RHODAMINE B


Physiochemical Properties
Molecular Weight 479.02 nRot 7
Heavy Atom Molecular Weight 447.772 nRig 24
Exact Molecular Weight 478.202 nRing 4
Solubility: LogS -5.217 nHRing 1
Solubility: LogP 6.005 No. of Aliphatic Rings 2
Acid Count 2 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 65 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 20
No. of Oxygen atom 3 No. of Arom Bond 21
nHA 3 APOL 74.2166
nHD 1 BPOL 37.1234
Medicinal Chemistry Properties
QED 0.3
Synth 2.813
Natural Product Likeliness -0.254
NR-PPAR-gamma 0.972
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.044
Pgp-sub 1
HIA 0.006
CACO-2 -4.831
Distribution
MDCK 0.0000175
BBB 0.018
PPB 0.99081
VDSS 0.731
Metabolism
FU 0.010972
CYP1A2-inh 0.725
CYP1A2-sub 0.752
CYP2c19-inh 0.095
CYP2c19-sub 0.06
CYP2c9-inh 0.091
CYP2c9-sub 0.042
CYP2d6-inh 0.679
CYP2d6-sub 0.212
CYP3a4-inh 0.101
CYP3a4-sub 0.08
Excretion
CL 2.162
T12 0.23
Toxicity
hERG 0.856
Ames 0.433
ROA 0.466
SkinSen 0.085
Carcinogencity 0.058
EI 0.063
Respiratory 0.809
NR-Aromatase 0.955
Antiviral Prediction
Antiviral No
Prediction 0.578052
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A database of all the medicinal plants having PAN India presence.
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