CAS RN: 1000690-91-4
De(carboxymethoxy) Cetirizine Acetic Acid Dihydrochloride
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- Product code: starshine_CAS1000690-91-4
- Purity/Analytical Methods: >99.0%
1000690-91-4 / 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetic acid;dihydrochloride
IC46026 | 2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]acetic acid;hydrochloride
Basic Information
CAS
1000690-91-4
Multi CAS
Yes
Molecular Formula
C19H23Cl3N2O2
Molecular Weight
417.800000
Exact Mass
416.082511
SMILES
C1CN(CCN1CC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl
InChI
InChI=1S/C19H21ClN2O2.2ClH/c20-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)22-12-10-21(11-13-22)14-18(23)24;;/h1-9,19H,10-14H2,(H,23,24);2*1H
InChIKey
LSPZEDLYSAUAQV-UHFFFAOYSA-N
Synonyms
IC46026
2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]acetic acid;hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
109.88
TPSA
43.78
LogP / Solubility
WLOGP
3.98
MLOGP
3.52
XLogP3
3.98
Consensus LogP
3.83
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.27
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)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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