Alternatived Products of [ 341010-40-0 ]
Product Details of [ 341010-40-0 ]
CAS No. : 341010-40-0
MDL No. : MFCD02947117
Formula :
C9 H7 ClN2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : MKJUMRMBGSXZBU-UHFFFAOYSA-N
M.W :
178.62
Pubchem ID : 12292893
Synonyms :
Calculated chemistry of [ 341010-40-0 ]
Physicochemical Properties
Num. heavy atoms :
12
Num. arom. heavy atoms :
10
Fraction Csp3 :
0.0
Num. rotatable bonds :
0
Num. H-bond acceptors :
1.0
Num. H-bond donors :
1.0
Molar Refractivity :
51.16
TPSA :
38.91 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.07 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.68
Log Po/w (XLOGP3) :
1.86
Log Po/w (WLOGP) :
2.48
Log Po/w (MLOGP) :
1.76
Log Po/w (SILICOS-IT) :
2.36
Consensus Log Po/w :
2.03
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.74
Solubility :
0.328 mg/ml ; 0.00184 mol/l
Class :
Soluble
Log S (Ali) :
-2.3
Solubility :
0.898 mg/ml ; 0.00503 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.96
Solubility :
0.0198 mg/ml ; 0.000111 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.42
Safety of [ 341010-40-0 ]