2-(4-Hydroxycyclohexyl)acetic acid

Introduction

CAS No. :	99799-09-4	MDL No. :	MFCD13659403
Formula :	C8H14O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ALTAAUJNHYWOGS-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	12702257
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.39
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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	14.2 mg/ml ; 0.0896 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	7.05 mg/ml ; 0.0446 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.28
Solubility :	83.6 mg/ml ; 0.528 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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