Home Cart 0 Sign in  
X

[ CAS No. 842970-08-5 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 842970-08-5
Chemical Structure| 842970-08-5
Chemical Structure| 842970-08-5
Structure of 842970-08-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 842970-08-5 ]

Related Doc. of [ 842970-08-5 ]

Alternatived Products of [ 842970-08-5 ]

Product Details of [ 842970-08-5 ]

CAS No. :842970-08-5 MDL No. :MFCD05668679
Formula : C14H22N2 Boiling Point : -
Linear Structure Formula :- InChI Key :MVPDGGMRKWOGHJ-UHFFFAOYSA-N
M.W :218.34 Pubchem ID :3158971
Synonyms :

Calculated chemistry of [ 842970-08-5 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.16
TPSA : 29.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.59
Log Po/w (XLOGP3) : 2.88
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 2.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.178 mg/ml ; 0.000817 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.153 mg/ml ; 0.000701 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0401 mg/ml ; 0.000184 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 842970-08-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 842970-08-5 ]

Aryls

Chemical Structure| 328289-91-4

[ 328289-91-4 ]

4-((2,6-Dimethylpiperidin-1-yl)methyl)aniline

Similarity: 1.00

Chemical Structure| 937669-68-6

[ 937669-68-6 ]

3-((2-Methylpiperidin-1-yl)methyl)aniline

Similarity: 0.97

Chemical Structure| 29608-05-7

[ 29608-05-7 ]

4-(Piperidin-1-ylmethyl)aniline

Similarity: 0.91

Chemical Structure| 328289-91-4

[ 328289-91-4 ]

4-((2,6-Dimethylpiperidin-1-yl)methyl)aniline

Similarity: 1.00

Chemical Structure| 937669-68-6

[ 937669-68-6 ]

3-((2-Methylpiperidin-1-yl)methyl)aniline

Similarity: 0.97

Amines

Chemical Structure| 328289-91-4

[ 328289-91-4 ]

4-((2,6-Dimethylpiperidin-1-yl)methyl)aniline

Similarity: 1.00

Chemical Structure| 937669-68-6

[ 937669-68-6 ]

3-((2-Methylpiperidin-1-yl)methyl)aniline

Similarity: 0.97

Chemical Structure| 29608-05-7

[ 29608-05-7 ]

4-(Piperidin-1-ylmethyl)aniline

Similarity: 0.91

Chemical Structure| 328289-91-4

[ 328289-91-4 ]

4-((2,6-Dimethylpiperidin-1-yl)methyl)aniline

Similarity: 1.00

Chemical Structure| 937669-68-6

[ 937669-68-6 ]

3-((2-Methylpiperidin-1-yl)methyl)aniline

Similarity: 0.97

Related Parent Nucleus of
[ 842970-08-5 ]

Piperidines

Chemical Structure| 328289-91-4

[ 328289-91-4 ]

4-((2,6-Dimethylpiperidin-1-yl)methyl)aniline

Similarity: 1.00

Chemical Structure| 937669-68-6

[ 937669-68-6 ]

3-((2-Methylpiperidin-1-yl)methyl)aniline

Similarity: 0.97

Chemical Structure| 29608-05-7

[ 29608-05-7 ]

4-(Piperidin-1-ylmethyl)aniline

Similarity: 0.91

Chemical Structure| 328289-91-4

[ 328289-91-4 ]

4-((2,6-Dimethylpiperidin-1-yl)methyl)aniline

Similarity: 1.00

Chemical Structure| 937669-68-6

[ 937669-68-6 ]

3-((2-Methylpiperidin-1-yl)methyl)aniline

Similarity: 0.97