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CAS 20153-98-4 DILAZEP DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 20153-98-4

DILAZEP DIHYDROCHLORIDE

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  • Product code: starshine_CAS20153-98-4
  • Purity/Analytical Methods: >99.0%
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20153-98-4 / 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate;dihydrochloride

Standard CAS: 20153-98-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
20153-98-4
Multi CAS
No
Molecular Formula
C31H46Cl2N2O10
Molecular Weight
677.600000
Exact Mass
676.252951
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC.Cl.Cl
InChI
InChI=1S/C31H44N2O10.2ClH/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4;;/h18-21H,7-17H2,1-6H3;2*1H
InChIKey
VILIWRRWAWKXRW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
16
H-bond acceptors
12
H-bond donors
2
Molar refractivity
173.99
TPSA
114.46

LogP / Solubility

WLOGP
4.38
MLOGP
3.91
XLogP3
4.38
Consensus LogP
4.22
Log S (ESOL)
-5.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.62
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)
-3.74

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
4

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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