CAS RN: 1240308-45-5
A971432
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- Product code: starshine_CAS1240308-45-5
- Purity/Analytical Methods: >99.0%
1240308-45-5 / 1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid
Basic Information
CAS
1240308-45-5
Multi CAS
No
Molecular Formula
C18H17Cl2NO3
Molecular Weight
366.200000
Exact Mass
365.058549
SMILES
C1C(CN1CC2=CC=C(C=C2)OCC3=CC(=C(C=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C18H17Cl2NO3/c19-16-6-3-13(7-17(16)20)11-24-15-4-1-12(2-5-15)8-21-9-14(10-21)18(22)23/h1-7,14H,8-11H2,(H,22,23)
InChIKey
WAAWETUDFSIYSD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
93.64
TPSA
49.77
LogP / Solubility
WLOGP
4.09
MLOGP
3.62
XLogP3
1.5
Consensus LogP
3.07
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.15
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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