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CAS 120770-34-5 Draflazine molecular structure lightbox
CAS RN: 120770-34-5

Draflazine

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2 package records0 with current stock2 grade groups
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Batchno.20250119 1mg / 5mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS120770-34-5
  • Purity/Analytical Methods: >99.0%
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120770-34-5 / 1-[2-(4-amino-2,6-dichloroanilino)-2-oxoethyl]-4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide

Draflazine | Draflazina | Draflazinum

Standard CAS: 120770-34-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120770-34-5
Multi CAS
No
Molecular Formula
C30H33Cl2F2N5O2
Molecular Weight
604.500000
Exact Mass
603.197937
SMILES
C1CN(C(CN1CCCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C(=O)N)CC(=O)NC4=C(C=C(C=C4Cl)N)Cl
InChI
InChI=1S/C30H33Cl2F2N5O2/c31-25-15-23(35)16-26(32)29(25)37-28(40)18-39-14-13-38(17-27(39)30(36)41)12-2-1-3-24(19-4-8-21(33)9-5-19)20-6-10-22(34)11-7-20/h4-11,15-16,24,27H,1-3,12-14,17-18,35H2,(H2,36,41)(H,37,40)
InChIKey
IWMYIWLIESDFRZ-UHFFFAOYSA-N
Synonyms
Draflazine Draflazina Draflazinum R-75231 R 75231

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
3
Molar refractivity
158.99
TPSA
104.69

LogP / Solubility

WLOGP
5.27
MLOGP
4.68
XLogP3
5.4
Consensus LogP
5.12
Log S (ESOL)
-6.5
Class (ESOL)
Insoluble
Log S (Ali)
-8.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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