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CAS 146464-92-8 6-Pteridinepropanoic acid, 2,4-diamino-.alpha.-(4-carboxyphenyl)-.alpha.-2-propyn-1-yl- molecular structure lightbox
CAS RN: 146464-92-8

6-Pteridinepropanoic acid, 2,4-diamino-.alpha.-(4-carboxyphenyl)-.alpha.-2-propyn-1-yl-

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  • Product code: starshine_CAS146464-92-8
  • Purity/Analytical Methods: >99.0%
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146464-92-8 / 4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoic acid

Standard CAS: 146464-92-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
146464-92-8
Multi CAS
No
Molecular Formula
C19H16N6O4
Molecular Weight
392.400000
Exact Mass
392.123303
SMILES
C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)(C3=CC=C(C=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C19H16N6O4/c1-2-7-19(17(28)29,11-5-3-10(4-6-11)16(26)27)8-12-9-22-15-13(23-12)14(20)24-18(21)25-15/h1,3-6,9H,7-8H2,(H,26,27)(H,28,29)(H4,20,21,22,24,25)
InChIKey
ILBWWYWWFMIPHY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.16
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
4
Molar refractivity
103.82
TPSA
178.2

LogP / Solubility

WLOGP
0.87
MLOGP
0.79
XLogP3
0.5
Consensus LogP
0.72
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.5

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501

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