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CAS 1393343-58-2 DTDCPB molecular structure lightbox
CAS RN: 1393343-58-2

DTDCPB

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  • Product code: starshine_CAS1393343-58-2
  • Purity/Analytical Methods: >99.0%
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1393343-58-2 / 2-[[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile

Standard CAS: 1393343-58-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1393343-58-2
Multi CAS
No
Molecular Formula
C30H21N5S
Molecular Weight
483.600000
Exact Mass
483.151767
SMILES
CC1=CC=C(C=C1)N(C2=CC=C(C=C2)C)C3=CC=C(C=C3)C4=CC=C(C5=NSN=C45)C=C(C#N)C#N
InChI
InChI=1S/C30H21N5S/c1-20-3-10-25(11-4-20)35(26-12-5-21(2)6-13-26)27-14-7-23(8-15-27)28-16-9-24(17-22(18-31)19-32)29-30(28)34-36-33-29/h3-17H,1-2H3
InChIKey
METIWNNPHPBEHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
27
Fraction Csp3
0.07
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
146.21
TPSA
76.6

LogP / Solubility

WLOGP
7.88
MLOGP
6.96
XLogP3
7.5
Consensus LogP
7.45
Log S (ESOL)
-8.02
Class (ESOL)
Insoluble
Log S (Ali)
-9.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.94
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (97.4%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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