(R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol hydrochloride

Introduction

CAS No. :	261901-57-9	MDL No. :	MFCD03788020
Formula :	C18H29ClN2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQCJOYZLWFNDIO-PKLMIRHRSA-N
M.W :	388.95	Pubchem ID :	11957684
Synonyms :	SB-269970A;SB-269970 (hydrochloride);SB-269970 hydrochloride	Chemical Name :	(R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol hydrochloride

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	110.79
TPSA :	69.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.75
Log Po/w (WLOGP) :	3.79
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.0134 mg/ml ; 0.0000345 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.9
Solubility :	0.00494 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.095 mg/ml ; 0.000244 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.98

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

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