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Basic Information
Structure
ID
TCMI34305
Ingredient name
Sym-homospermidine
Formula
C8H21N3
PubChem CID
368
InChIKey
UODZHRGDSPLRMD-UHFFFAOYSA-N
IUPAC name
N'-(4-aminobutyl)butane-1,4-diamine
Canonical SMILES
C(CCNCCCCN)CN
Isomeric SMILES
C(CCNCCCCN)CN
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
159.17
Volume
179.915
Density
0.885
nHA
3
nHD
5
nRot
8
nRing
0
MaxRing
0
nHet
3
Eye Irritation
0.073
fChar
0
nRig
0
Flexibility
inf
Stereo Centers
0
TPSA
64.07
logS
1.0
logP
logD
-2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
159.17
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
5
Yes
Wildman-Crippen LogP value (MolLogP)
-1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
8
Yes
Quantitative estimation of drug-likeness
:
0.439
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.061
H-HT
0.127
DILI
0.033
AMES
0.029
Rat Oral Acute Toxicity
0.553
FDAMDD
0.159
Skin Sensitization
0.945
Carcinogencity
0.022
Eye Corrosion
0.996
Eye Irritation
0.073
Respiratory Toxicity
0.819
Bioconcentration Factors
0.216
IGC50
2.456
LC50FM
LC50DM
3.835
NR-AR
0.045
NR-AR-LBD
0.002
NR-AhR
0.011
NR-Aromatase
0.009
NR-ER
0.069
NR-ER-LBD
0.003
NR-PPAR-gamma
0.003
SR-ARE
0.124
SR-ATAD5
0.011
SR-HSE
0.705
SR-MMP
0.006
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD14670
Meningitis, Cryptococcal
1.0005458217e-03
TCMD23731
Urethral Neoplasms
1.0005458217e-03
TCMD12318
Intracranial Hypertension, Idiopathic
1.0012246666e-13
TCMD02016
Asthenozoospermia
1.0013094993e-08
TCMD13290
Leukomalacia, Periventricular
1.0043689381e-04
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