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CAS 1207629-49-9 GSK2245035 molecular structure lightbox
CAS RN: 1207629-49-9

GSK2245035

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  • Product code: starshine_CAS1207629-49-9
  • Purity/Analytical Methods: >99.0%
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1207629-49-9 / 6-amino-2-[(2S)-pentan-2-yl]oxy-9-(5-piperidin-1-ylpentyl)-7H-purin-8-one

GSK2245035 | GSK-2245035 | 5L3SX16QBQ

Standard CAS: 1207629-49-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1207629-49-9
Multi CAS
Yes
Molecular Formula
C20H34N6O2
Molecular Weight
390.500000
Exact Mass
390.274324
SMILES
CCC[C@H](C)OC1=NC(=C2C(=N1)N(C(=O)N2)CCCCCN3CCCCC3)N
InChI
InChI=1S/C20H34N6O2/c1-3-10-15(2)28-19-23-17(21)16-18(24-19)26(20(27)22-16)14-9-5-8-13-25-11-6-4-7-12-25/h15H,3-14H2,1-2H3,(H,22,27)(H2,21,23,24)/t15-/m0/s1
InChIKey
LFMPVTVPXHNXOT-HNNXBMFYSA-N
Synonyms
GSK2245035 GSK-2245035 5L3SX16QBQ 8H-Purin-8-one, 6-amino-7,9-dihydro-2-((1S)-1-methylbutoxy)-9-(5-(1-piperidinyl)pentyl)- RefChem:144545

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
9
Fraction Csp3
0.75
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
2
Molar refractivity
111.7
TPSA
102.06

LogP / Solubility

WLOGP
2.93
MLOGP
2.6
XLogP3
3
Consensus LogP
2.84
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant Health Hazard
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] H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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