1-Hydroxycyclohexanecarboxylic acid

Introduction

CAS No. :	1123-28-0	MDL No. :	MFCD00045477
Formula :	C7H12O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BPOVRAAUERBWFK-UHFFFAOYSA-N
M.W :	144.17	Pubchem ID :	219640
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.62
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	10.6 mg/ml ; 0.0734 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	4.28 mg/ml ; 0.0297 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.31
Solubility :	70.4 mg/ml ; 0.489 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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