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CAS 1257-78-9 Prochlorperazine edisylate molecular structure lightbox
CAS RN: 1257-78-9

Prochlorperazine edisylate

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250311 100mg / 250mg / 1g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: LINP905207
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1257-78-9 / 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;ethane-1,2-disulfonic acid

Standard CAS: 1257-78-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1257-78-9
Multi CAS
No
Molecular Formula
C22H30ClN3O6S3
Molecular Weight
564.100000
Exact Mass
563.098527
SMILES
CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.C(CS(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C20H24ClN3S.C2H6O6S2/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;3-9(4,5)1-2-10(6,7)8/h2-3,5-8,15H,4,9-14H2,1H3;1-2H2,(H,3,4,5)(H,6,7,8)
InChIKey
SWOUGRBFXFILIB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
2
Molar refractivity
140.41
TPSA
118.46

LogP / Solubility

WLOGP
3.34
MLOGP
2.98
XLogP3
3.34
Consensus LogP
3.22
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.94
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
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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