CAS RN: 193202-37-8
N-(2-Carboxy-4,5-dichlorobenzoyl)-(-)-10,2-camphorsultam
Product Availability
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5 package records5 with current stock2 grade groups
- Product code: ICTC1683
- Purity/Analytical Methods: >98.0%(T)(HPLC)
193202-37-8 / 4,5-dichloro-2-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl)benzoic acid
Basic Information
CAS
193202-37-8
Multi CAS
No
Molecular Formula
C18H19Cl2NO5S
Molecular Weight
432.300000
Exact Mass
431.036099
SMILES
CC1(C2CCC13CS(=O)(=O)N(C3C2)C(=O)C4=CC(=C(C=C4C(=O)O)Cl)Cl)C
InChI
InChI=1S/C18H19Cl2NO5S/c1-17(2)9-3-4-18(17)8-27(25,26)21(14(18)5-9)15(22)10-6-12(19)13(20)7-11(10)16(23)24/h6-7,9,14H,3-5,8H2,1-2H3,(H,23,24)
InChIKey
RFABDSDXSYNRJG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
100.72
TPSA
91.75
LogP / Solubility
WLOGP
3.67
MLOGP
3.26
XLogP3
3.9
Consensus LogP
3.61
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.76
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5
