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

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Chemoinformaics analysis of Intermedine


Physiochemical Properties
Molecular Weight 299.367 nRot 5
Heavy Atom Molecular Weight 274.167 nRig 6
Exact Molecular Weight 299.173 nRing 2
Solubility: LogS -3.292 nHRing 2
Solubility: LogP 3.574 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 6 APOL 46.8298
nHD 3 BPOL 29.3942
Medicinal Chemistry Properties
QED 0.501
Synth 3.793
Natural Product Likeliness 1.646
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.866
Pgp-sub 0.006
HIA 0.011
CACO-2 -4.449
Distribution
MDCK 0.0000241
BBB 0.915
PPB 0.783551
VDSS 1.642
Metabolism
FU 0.305236
CYP1A2-inh 0.2
CYP1A2-sub 0.129
CYP2c19-inh 0.083
CYP2c19-sub 0.881
CYP2c9-inh 0.107
CYP2c9-sub 0.26
CYP2d6-inh 0.011
CYP2d6-sub 0.51
CYP3a4-inh 0.043
CYP3a4-sub 0.415
Excretion
CL 5.687
T12 0.239
Toxicity
hERG 0.003
Ames 0.07
ROA 0.035
SkinSen 0.109
Carcinogencity 0.053
EI 0.904
Respiratory 0.742
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.844678
OSADHI

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

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