Alternatived Products of [ 1875-87-2 ]
Product Details of [ 1875-87-2 ]
CAS No. : 1875-87-2
MDL No. : MFCD04038828
Formula :
C8 H8 Cl2 O
Boiling Point :
-
Linear Structure Formula : -
InChI Key : CQAXYYQCCIYTEN-UHFFFAOYSA-N
M.W :
191.06
Pubchem ID : 13480204
Synonyms :
Calculated chemistry of [ 1875-87-2 ]
Physicochemical Properties
Num. heavy atoms :
11
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.25
Num. rotatable bonds :
2
Num. H-bond acceptors :
1.0
Num. H-bond donors :
1.0
Molar Refractivity :
47.4
TPSA :
20.23 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) :
-5.51 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.12
Log Po/w (XLOGP3) :
2.75
Log Po/w (WLOGP) :
2.53
Log Po/w (MLOGP) :
3.03
Log Po/w (SILICOS-IT) :
3.27
Consensus Log Po/w :
2.74
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
2.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.03
Solubility :
0.179 mg/ml ; 0.000936 mol/l
Class :
Soluble
Log S (Ali) :
-2.83
Solubility :
0.283 mg/ml ; 0.00148 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.87
Solubility :
0.026 mg/ml ; 0.000136 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.39