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

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Chemoinformaics analysis of ISOMYRISTICIN


Physiochemical Properties
Molecular Weight 192.214 nRot 2
Heavy Atom Molecular Weight 180.118 nRig 11
Exact Molecular Weight 192.079 nRing 2
Solubility: LogS -3.509 nHRing 1
Solubility: LogP 2.961 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 28.7775
nHD 0 BPOL 17.2465
Medicinal Chemistry Properties
QED 0.72
Synth 2.333
Natural Product Likeliness 1.01
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.886
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.605
Distribution
MDCK 0.0000225
BBB 0.513
PPB 0.949303
VDSS 2.954
Metabolism
FU 0.0458952
CYP1A2-inh 0.992
CYP1A2-sub 0.911
CYP2c19-inh 0.767
CYP2c19-sub 0.848
CYP2c9-inh 0.145
CYP2c9-sub 0.893
CYP2d6-inh 0.887
CYP2d6-sub 0.924
CYP3a4-inh 0.757
CYP3a4-sub 0.399
Excretion
CL 13.656
T12 0.678
Toxicity
hERG 0.034
Ames 0.027
ROA 0.007
SkinSen 0.947
Carcinogencity 0.842
EI 0.866
Respiratory 0.691
NR-Aromatase 0.123
Antiviral Prediction
Antiviral No
Prediction 0.694426
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

  • Molecular Property Diagnostic Suite (MPDS)
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  • Aromatic–Aromatic Interactions Database (A2ID)
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