(1α,3R,4α,5R)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid

Introduction

CAS No. :	77-95-2	MDL No. :	MFCD00003864
Formula :	C7H12O6	Boiling Point :	-
Linear Structure Formula :	HO2CC(OH)CH2CH(OH)CH(OH)CH(OH)CH2	InChI Key :	AAWZDTNXLSGCEK-LNVDRNJUSA-N
M.W :	192.17	Pubchem ID :	6508
Synonyms :	Chinic acid;Kinic acid;Quinic acid	Chemical Name :	(1α,3R,4α,5R)-1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	40.11
TPSA :	118.22 Ų

Pharmacokinetics

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) :	-9.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.37
Log Po/w (XLOGP3) :	-2.37
Log Po/w (WLOGP) :	-2.32
Log Po/w (MLOGP) :	-2.14
Log Po/w (SILICOS-IT) :	-1.82
Consensus Log Po/w :	-1.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.53
Solubility :	648.0 mg/ml ; 3.37 mol/l
Class :	Highly soluble
Log S (Ali) :	0.43
Solubility :	512.0 mg/ml ; 2.66 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.08
Solubility :	23000.0 mg/ml ; 120.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P262-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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