3,3,5-Trimethylcyclohexyl 2-hydroxy-2-phenylacetate

Introduction

CAS No. :	456-59-7	MDL No. :	MFCD00056623
Formula :	C17H24O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WZHCOOQXZCIUNC-UHFFFAOYSA-N
M.W :	276.37	Pubchem ID :	2893
Synonyms :	3,5,5-Trimethylcyclohexyl mandelate	Chemical Name :	3,3,5-Trimethylcyclohexyl 2-hydroxy-2-phenylacetate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.55
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	4.24
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	3.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0181 mg/ml ; 0.0000657 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.93
Solubility :	0.00326 mg/ml ; 0.0000118 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0336 mg/ml ; 0.000122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.5

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

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