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

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Chemoinformaics analysis of Dimetilan


Physiochemical Properties
Molecular Weight 240.263 nRot 1
Heavy Atom Molecular Weight 224.135 nRig 7
Exact Molecular Weight 240.122 nRing 1
Solubility: LogS -2.189 nHRing 1
Solubility: LogP 1.137 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 5 APOL 34.1747
nHD 0 BPOL 24.6533
Medicinal Chemistry Properties
QED 0.727
Synth 2.874
Natural Product Likeliness -1.258
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.006
HIA 0.939
CACO-2 -4.508
Distribution
MDCK 0.0000309
BBB 0.945
PPB 0.621445
VDSS 0.796
Metabolism
FU 0.457297
CYP1A2-inh 0.3
CYP1A2-sub 0.328
CYP2c19-inh 0.094
CYP2c19-sub 0.953
CYP2c9-inh 0.01
CYP2c9-sub 0.211
CYP2d6-inh 0.085
CYP2d6-sub 0.591
CYP3a4-inh 0.014
CYP3a4-sub 0.76
Excretion
CL 8.015
T12 0.871
Toxicity
hERG 0.002
Ames 0.019
ROA 0.962
SkinSen 0.557
Carcinogencity 0.052
EI 0.017
Respiratory 0.026
NR-Aromatase 0.009
Antiviral Prediction
Antiviral No
Prediction 0.835056
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A database of all the medicinal plants having PAN India presence.
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