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

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Chemoinformaics analysis of COREXIMINE


Physiochemical Properties
Molecular Weight 327.38 nRot 2
Heavy Atom Molecular Weight 306.212 nRig 21
Exact Molecular Weight 327.147 nRing 4
Solubility: LogS -1.552 nHRing 2
Solubility: LogP 2.219 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 50.0407
nHD 2 BPOL 26.2493
Medicinal Chemistry Properties
QED 0.888
Synth 2.938
Natural Product Likeliness 1.011
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.088
Pgp-sub 0.125
HIA 0.011
CACO-2 -4.991
Distribution
MDCK 0.0000157
BBB 0.933
PPB 0.921858
VDSS 1.115
Metabolism
FU 0.0824542
CYP1A2-inh 0.358
CYP1A2-sub 0.952
CYP2c19-inh 0.11
CYP2c19-sub 0.729
CYP2c9-inh 0.012
CYP2c9-sub 0.474
CYP2d6-inh 0.801
CYP2d6-sub 0.922
CYP3a4-inh 0.018
CYP3a4-sub 0.862
Excretion
CL 17.475
T12 0.846
Toxicity
hERG 0.202
Ames 0.281
ROA 0.169
SkinSen 0.877
Carcinogencity 0.074
EI 0.036
Respiratory 0.841
NR-Aromatase 0.22
Antiviral Prediction
Antiviral Yes
Prediction 0.791095
OSADHI

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