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

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Chemoinformaics analysis of REPANDULINE


Physiochemical Properties
Molecular Weight 620.702 nRot 1
Heavy Atom Molecular Weight 584.414 nRig 50
Exact Molecular Weight 620.252 nRing 10
Solubility: LogS -4.884 nHRing 6
Solubility: LogP 5.271 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 1
Atoms Count 82 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 46 No. of Aromatic Carbocycles 3
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 37 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 18
No. of Oxygen atom 7 No. of Arom Bond 18
nHA 9 APOL 93.6086
nHD 0 BPOL 50.8195
Medicinal Chemistry Properties
QED 0.367
Synth 7.018
Natural Product Likeliness 1.662
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.032
HIA 0.003
CACO-2 -5.363
Distribution
MDCK 0.0000424
BBB 0.874
PPB 0.966164
VDSS 1.082
Metabolism
FU 0.0380033
CYP1A2-inh 0.094
CYP1A2-sub 0.803
CYP2c19-inh 0.23
CYP2c19-sub 0.972
CYP2c9-inh 0.104
CYP2c9-sub 0.363
CYP2d6-inh 0.708
CYP2d6-sub 0.928
CYP3a4-inh 0.971
CYP3a4-sub 0.954
Excretion
CL 12.696
T12 0.109
Toxicity
hERG 0.917
Ames 0.215
ROA 0.16
SkinSen 0.148
Carcinogencity 0.799
EI 0.003
Respiratory 0.726
NR-Aromatase 0.255
Antiviral Prediction
Antiviral Yes
Prediction 0.861952
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A database of all the medicinal plants having PAN India presence.
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