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

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Chemoinformaics analysis of Isostrictinin


Physiochemical Properties
Molecular Weight 634.455 nRot 3
Heavy Atom Molecular Weight 612.279 nRig 23
Exact Molecular Weight 634.081 nRing 5
Solubility: LogS -3.957 nHRing 2
Solubility: LogP -0.108 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 3
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 18 No. of Arom Bond 18
nHA 18 APOL 74.1954
nHD 11 BPOL 31.6186
Medicinal Chemistry Properties
QED 0.224
Synth 4.158
Natural Product Likeliness 2.204
NR-PPAR-gamma 0.929
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.643
HIA 0.778
CACO-2 -6.228
Distribution
MDCK 0.0000127
BBB 0.047
PPB 0.866518
VDSS 0.897
Metabolism
FU 0.152017
CYP1A2-inh 0.071
CYP1A2-sub 0.032
CYP2c19-inh 0.013
CYP2c19-sub 0.046
CYP2c9-inh 0.014
CYP2c9-sub 0.311
CYP2d6-inh 0.037
CYP2d6-sub 0.176
CYP3a4-inh 0.076
CYP3a4-sub 0.011
Excretion
CL 5.004
T12 0.825
Toxicity
hERG 0.017
Ames 0.765
ROA 0.054
SkinSen 0.139
Carcinogencity 0.057
EI 0.048
Respiratory 0.029
NR-Aromatase 0.891
Antiviral Prediction
Antiviral Yes
Prediction 0.760989
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A database of all the medicinal plants having PAN India presence.
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