N-Propyl-sulfamide sodium salt

Introduction

CAS No. :	1642873-03-7	MDL No. :	MFCD28964001
Formula :	C3H9N2NaO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AESNHQGBBHYMGZ-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	127255792
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	31.57
TPSA :	66.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.36
Log Po/w (XLOGP3) :	-0.45
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	-0.59
Log Po/w (SILICOS-IT) :	-1.35
Consensus Log Po/w :	-2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.35
Solubility :	71.3 mg/ml ; 0.445 mol/l
Class :	Very soluble
Log S (Ali) :	-0.48
Solubility :	52.7 mg/ml ; 0.329 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	34.6 mg/ml ; 0.216 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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