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CAS 153002-39-2 AKOS BC-1002 molecular structure lightbox
CAS RN: 153002-39-2

AKOS BC-1002

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Batchno.20260416 50mg / 250mg / 1g Confirm by inquiry Shandong Inquiry
  • Product code: starshine_CAS153002-39-2
  • Purity/Analytical Methods: >99.0%
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153002-39-2 / 2-(3,4-dimethoxyphenyl)propan-2-amine

Standard CAS: 153002-39-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
153002-39-2
Multi CAS
No
Molecular Formula
C11H17NO2
Molecular Weight
195.260000
Exact Mass
195.125929
SMILES
CC(C)(C1=CC(=C(C=C1)OC)OC)N
InChI
InChI=1S/C11H17NO2/c1-11(2,12)8-5-6-9(13-3)10(7-8)14-4/h5-7H,12H2,1-4H3
InChIKey
VKDPBFJRGWKCTN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.76
TPSA
44.48

LogP / Solubility

WLOGP
1.9
MLOGP
1.67
XLogP3
0.9
Consensus LogP
1.49
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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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