萘啶酸 Nalidixic acid

概况
编码系统
物化性质
计算性质
分类
ADME
晶体信息
安全信息
SDS

概况

中文名称

萘啶酸； 7-甲基-1-乙基-4-氧代-1,4-二氢-1,8-萘啶-3-羧酸；萘啶酮酸
英文名称

Nalidixic acid； nalidixic Acid； Nalidixic Acid
化学式

C12H12N2O3
分子量

232.23
分类属性

羧酸，脂肪醇，氨，氮，氧，多碳，吡啶
类药性

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编码系统

CAS

389-08-2
MOL

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SMILES

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物化性质

物理描述 Physical Description

Nalidixic acid is a cream-colored powder. (NTP, 1992)
颜色/状态 Color Form

PALE BUFF, CRYSTALLINE POWDER
气味 Odor

ODORLESS
熔点 Melting Point

229.5 °C
溶解度 Solubility

100 mg/L (at 23 °C)
分解 Decomposition

When heated to decomposition it emits toxic fumes of nitroxides.
解离常数 Dissociation Constants

PKA 8.6
辛醇/水分配系数 LogP

1.59
水溶性 Logs

-3.37
酸度系数/解离常数 pKa

8.6
碰撞截面 Collision Cross Section

145.3 Å² [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

计算性质

辛醇/水分配系数 LogP

1.4
重原子数 Heavy atoms count

17
可旋转键数 Rotatable bond count

2
环数 Number of rings

2
sp3杂化的碳原子比例 Carbon bond saturation (Fsp3)

0.25
拓扑面积 Polar surface area (Å)

70.5
氢给体数 Hydrogen bond donors count

1
氢受体数 Hydrogen bond acceptors count

5

ADME

吸收、分配和排泄

代谢

吸收、分配和排泄

Following oral administration, nalidixic acid is rapidly absorbed from the gastrointestinal tract. Bioavailability is approximately 96%. Absorption may be delayed if taken with antacids.

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DrugBank

代谢

Following oral administration, NegGram is rapidly absorbed from the gastrointestinal tract, partially metabolized in the liver, and rapidly excreted through the kidneys. Approximately four percent of NegGram is excreted in the feces.

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