5098-14-6 2-Aminomalononitrile 4-methylbenzenesulfonate

Introduction

CAS No. :	5098-14-6	MDL No. :	MFCD00012848
Formula :	C10H11N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MEUWQVWJLLBVQI-UHFFFAOYSA-N
M.W :	253.28	Pubchem ID :	563049
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.01
TPSA :	136.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	-2.22
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.21
Solubility :	157.0 mg/ml ; 0.621 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	196.0 mg/ml ; 0.775 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.88 mg/ml ; 0.00741 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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