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CAS 18200-13-0 BL-1249 molecular structure lightbox
CAS RN: 18200-13-0

BL-1249

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Batchno.20251205 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS18200-13-0
  • Purity/Analytical Methods: >99.0%
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18200-13-0 / N-[2-(2H-tetrazol-5-yl)phenyl]-5,6,7,8-tetrahydronaphthalen-1-amine

Standard CAS: 18200-13-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18200-13-0
Multi CAS
No
Molecular Formula
C17H17N5
Molecular Weight
291.350000
Exact Mass
291.148396
SMILES
C1CCC2=C(C1)C=CC=C2NC3=CC=CC=C3C4=NNN=N4
InChI
InChI=1S/C17H17N5/c1-2-8-13-12(6-1)7-5-11-15(13)18-16-10-4-3-9-14(16)17-19-21-22-20-17/h3-5,7,9-11,18H,1-2,6,8H2,(H,19,20,21,22)
InChIKey
YYNRZIFBTOUICE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
17
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
85.98
TPSA
66.49

LogP / Solubility

WLOGP
3.49
MLOGP
3.08
XLogP3
4.1
Consensus LogP
3.56
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, 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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