N-(2-((2,3-Difluorobenzyl)thio)-6-(((2R,3S)-3,4-dihydroxybutan-2-yl)oxy)pyrimidin-4-yl)azetidine-1-s

Introduction

CAS No. :	878385-84-3	MDL No. :	MFCD19443645
Formula :	C18H22F2N4O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QZECRCLSIGFCIO-RISCZKNCSA-N
M.W :	476.52	Pubchem ID :	56645576
Synonyms :		Chemical Name :	N-(2-((2,3-Difluorobenzyl)thio)-6-(((2R,3S)-3,4-dihydroxybutan-2-yl)oxy)pyrimidin-4-yl)azetidine-1-sulfonamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.44
Num. rotatable bonds :	10
Num. H-bond acceptors :	10.0
Num. H-bond donors :	3.0
Molar Refractivity :	113.97
TPSA :	158.56 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.199 mg/ml ; 0.000418 mol/l
Class :	Soluble
Log S (Ali) :	-4.46
Solubility :	0.0166 mg/ml ; 0.0000348 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.71
Solubility :	0.00921 mg/ml ; 0.0000193 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.47

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P280-P308+P313-P405-P501	UN#:	2811
Hazard Statements:	H360	Packing Group:	Ⅲ
GHS Pictogram:

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