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

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Chemoinformaics analysis of Irehine


Physiochemical Properties
Molecular Weight 345.571 nRot 2
Heavy Atom Molecular Weight 306.259 nRig 20
Exact Molecular Weight 345.303 nRing 4
Solubility: LogS -4.015 nHRing 0
Solubility: LogP 4.788 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 64 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 39 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 66.3169
nHD 1 BPOL 40.8351
Medicinal Chemistry Properties
QED 0.721
Synth 4.312
Natural Product Likeliness 2.71
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.99
Pgp-sub 0.871
HIA 0.005
CACO-2 -4.643
Distribution
MDCK 0.00000937
BBB 0.721
PPB 0.713672
VDSS 1.84
Metabolism
FU 0.220769
CYP1A2-inh 0.178
CYP1A2-sub 0.353
CYP2c19-inh 0.049
CYP2c19-sub 0.969
CYP2c9-inh 0.079
CYP2c9-sub 0.086
CYP2d6-inh 0.906
CYP2d6-sub 0.914
CYP3a4-inh 0.613
CYP3a4-sub 0.686
Excretion
CL 16.362
T12 0.056
Toxicity
hERG 0.196
Ames 0.014
ROA 0.893
SkinSen 0.936
Carcinogencity 0.736
EI 0.138
Respiratory 0.985
NR-Aromatase 0.002
Antiviral Prediction
Antiviral No
Prediction 0.671882
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A database of all the medicinal plants having PAN India presence.
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