4-(((4-(4-Chlorophenoxy)phenyl)sulfonyl)methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide

Introduction

CAS No. :	193022-04-7	MDL No. :	MFCD16657131
Formula :	C19H20ClNO6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ROSNVSQTEGHUKU-UHFFFAOYSA-N
M.W :	425.88	Pubchem ID :	3342298
Synonyms :	Ro 1130830;RS 130830	Chemical Name :	4-(((4-(4-Chlorophenoxy)phenyl)sulfonyl)methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	102.35
TPSA :	110.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.073 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (Ali) :	-4.22
Solubility :	0.0255 mg/ml ; 0.0000598 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.04
Solubility :	0.000387 mg/ml ; 0.000000908 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.47

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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