(R)-3-(4-Cyano-3-(3-((1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl)amino)-2-hydroxypropoxy)phen

Introduction

CAS No. :	351490-27-2	MDL No. :	MFCD19443794
Formula :	C26H32N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NJBFJCJKWWIKRD-HSZRJFAPSA-N
M.W :	436.54	Pubchem ID :	9910902
Synonyms :		Chemical Name :	(R)-3-(4-Cyano-3-(3-((1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl)amino)-2-hydroxypropoxy)phenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.46
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	123.8
TPSA :	102.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.68
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	3.49
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	4.89
Consensus Log Po/w :	3.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.56 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.424 mg/ml ; 0.000971 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.97
Solubility :	0.0000462 mg/ml ; 0.000000106 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.14

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

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