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

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Chemoinformaics analysis of (-)-RHODODENDRIN


Physiochemical Properties
Molecular Weight 328.361 nRot 6
Heavy Atom Molecular Weight 304.169 nRig 12
Exact Molecular Weight 328.152 nRing 2
Solubility: LogS -1.309 nHRing 1
Solubility: LogP -0.577 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 48.337
nHD 5 BPOL 27.549
Medicinal Chemistry Properties
QED 0.479
Synth 3.681
Natural Product Likeliness 1.712
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.019
HIA 0.89
CACO-2 -5.271
Distribution
MDCK 0.000403004
BBB 0.519
PPB 0.441756
VDSS 0.791
Metabolism
FU 0.517531
CYP1A2-inh 0.014
CYP1A2-sub 0.061
CYP2c19-inh 0.018
CYP2c19-sub 0.648
CYP2c9-inh 0.001
CYP2c9-sub 0.821
CYP2d6-inh 0.004
CYP2d6-sub 0.473
CYP3a4-inh 0.004
CYP3a4-sub 0.067
Excretion
CL 2.618
T12 0.619
Toxicity
hERG 0.041
Ames 0.427
ROA 0.196
SkinSen 0.049
Carcinogencity 0.229
EI 0.012
Respiratory 0.017
NR-Aromatase 0.02
Antiviral Prediction
Antiviral Yes
Prediction 0.786574
OSADHI

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