1828-66-6 Morpholine-4-sulfonyl chloride

Introduction

CAS No. :	1828-66-6	MDL No. :	MFCD03249981
Formula :	C4H8ClNO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXIBCCFSAMRWIC-UHFFFAOYSA-N
M.W :	185.63	Pubchem ID :	12798265
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.88
TPSA :	54.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	-0.08
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	0.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	24.8 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (Ali) :	-0.62
Solubility :	44.2 mg/ml ; 0.238 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.61
Solubility :	45.8 mg/ml ; 0.247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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