Alternatived Products of [ 4136-37-2 ]
Product Details of [ 4136-37-2 ]
CAS No. : 4136-37-2
MDL No. : MFCD21609192
Formula :
C7 H14 ClNO2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : DUNMULOWUUIQIL-RGMNGODLSA-N
M.W :
179.64
Pubchem ID : 44150282
Synonyms :
Stachydrine hydrochloride
Chemical Name : (S)-2-Carboxy-1,1-dimethylpyrrolidin-1-ium chloride
Calculated chemistry of [ 4136-37-2 ]
Physicochemical Properties
Num. heavy atoms :
11
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.86
Num. rotatable bonds :
1
Num. H-bond acceptors :
2.0
Num. H-bond donors :
1.0
Molar Refractivity :
49.14
TPSA :
37.3 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.54 cm/s
Lipophilicity
Log Po/w (iLOGP) :
-4.12
Log Po/w (XLOGP3) :
1.2
Log Po/w (WLOGP) :
-3.07
Log Po/w (MLOGP) :
-3.0
Log Po/w (SILICOS-IT) :
0.02
Consensus Log Po/w :
-1.79
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.56
Water Solubility
Log S (ESOL) :
-1.64
Solubility :
4.08 mg/ml ; 0.0227 mol/l
Class :
Very soluble
Log S (Ali) :
-1.58
Solubility :
4.73 mg/ml ; 0.0263 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
-0.94
Solubility :
20.7 mg/ml ; 0.115 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.81