2-((4-Chloro-1-guanidinoisoquinoline)-7-sulfonamido)-2-methylpropanoic acid hydrochloride

Introduction

CAS No. :	256476-36-5	MDL No. :	MFCD31558512
Formula :	C14H17Cl2N5O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUBFETAFRGVODB-UHFFFAOYSA-N
M.W :	422.29	Pubchem ID :	16657953
Synonyms :	UK-371804 HCl	Chemical Name :	2-((4-Chloro-1-guanidinoisoquinoline)-7-sulfonamido)-2-methylpropanoic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.21
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	101.45
TPSA :	166.64 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	-1.38
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.159 mg/ml ; 0.000377 mol/l
Class :	Soluble
Log S (Ali) :	-4.83
Solubility :	0.00632 mg/ml ; 0.000015 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.026 mg/ml ; 0.0000615 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.02

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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