1-Cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol

Introduction

CAS No. :	1402836-58-1	MDL No. :	MFCD26142661
Formula :	C18H22N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTRRAUACYORZLX-UHFFFAOYSA-N
M.W :	282.38	Pubchem ID :	66558287
Synonyms :	NLG919;GDC-0919 analogue;GDC-0919;(±)-NLG-919;RG 6078;IDO-IN-2;NLG-919 analogue	Chemical Name :	1-Cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.47
TPSA :	38.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0296 mg/ml ; 0.000105 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0301 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.0149 mg/ml ; 0.0000526 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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