(R)-2-Chloro-6-(2-hydroxy-3-((2-methyl-1-(naphthalen-2-yl)propan-2-yl)amino)propoxy)benzonitrile hyd

Introduction

CAS No. :	324523-20-8	MDL No. :	N/A
Formula :	C24H26Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZEBNDUQLNGYBNL-VEIFNGETSA-N
M.W :	445.38	Pubchem ID :	9868131
Synonyms :	SB-262470A hydrochloride;NPS 2143 (hydrochloride);SB-262470A;NPS-2143 hydrochloride	Chemical Name :	(R)-2-Chloro-6-(2-hydroxy-3-((2-methyl-1-(naphthalen-2-yl)propan-2-yl)amino)propoxy)benzonitrile hydrochloride

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.29
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	124.46
TPSA :	65.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.82
Log Po/w (WLOGP) :	5.52
Log Po/w (MLOGP) :	3.67
Log Po/w (SILICOS-IT) :	5.54
Consensus Log Po/w :	4.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.13
Solubility :	0.000327 mg/ml ; 0.000000733 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.96
Solubility :	0.0000487 mg/ml ; 0.000000109 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.51
Solubility :	0.00000138 mg/ml ; 0.0000000031 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.56

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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