[ CAS No. 138-59-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 138-59-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 138-59-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 138-59-0 ]

SDS Specification

Alternatived Products of [ 138-59-0 ]

Product Details of [ 138-59-0 ]

CAS No. :	138-59-0	MDL No. :	MFCD00066278
Formula :	C₇H₁₀O₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXOHGGNKMLTUBP-HSUXUTPPSA-N
M.W :	174.15	Pubchem ID :	8742
Synonyms :	NSC 59257;Shikimate;(–)-Shikimic Acid, L-Shikimic Acid, Shikimic acid;L-Shikimic Acid;(–)-Shikimic Acid	Chemical Name :	(3R,4S,5R)-3,4,5-Trihydroxycyclohex-1-ene-1-carboxylic acid

Calculated chemistry of [ 138-59-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	38.43
TPSA :	97.99 ?2

Pharmacokinetics

GI absorption :	High
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) :	-8.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.02
Log Po/w (XLOGP3) :	-1.72
Log Po/w (WLOGP) :	-1.52
Log Po/w (MLOGP) :	-1.43
Log Po/w (SILICOS-IT) :	-1.36
Consensus Log Po/w :	-1.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.23
Solubility :	296.0 mg/ml ; 1.7 mol/l
Class :	Highly soluble
Log S (Ali) :	0.18
Solubility :	261.0 mg/ml ; 1.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.75
Solubility :	9750.0 mg/ml ; 56.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.77

Safety of [ 138-59-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 138-59-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 138-59-0 ]

[ 138-59-0 ] Synthesis Path-Downstream 1~6

1
[ 6892-68-8 ]
[ 138-59-0 ]
[ 35661-39-3 ]
[ 14704-31-5 ]
(1R,2S,3S,4S,5R)-2-[4-(Biphenyl-3-ylmethylsulfanyl)-2,3-dihydroxy-butylsulfanyl]-3,4,5-trihydroxy-cyclohexanecarboxylic acid ((S)-1-carbamoyl-ethyl)-amide [ No CAS ]