2-Amino-5-(aminomethyl)naphthalene-1-sulfonic acid

Introduction

CAS No. :	52084-84-1	MDL No. :	MFCD18970027
Formula :	C11H12N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KTVWISLTJPDQQX-UHFFFAOYSA-N
M.W :	252.29	Pubchem ID :	104072
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	65.88
TPSA :	114.79 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) :	-11.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.51
Log Po/w (XLOGP3) :	-4.58
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	-0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.18
Solubility :	3800.0 mg/ml ; 15.1 mol/l
Class :	Highly soluble
Log S (Ali) :	2.79
Solubility :	156000.0 mg/ml ; 618.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.194 mg/ml ; 0.000767 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.13

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

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