5-((1,4-Diazepan-1-yl)sulfonyl)isoquinolin-1(2H)-one

Introduction

CAS No. :	105628-72-6	MDL No. :	MFCD01752417
Formula :	C14H17N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZAVGJDAFCZAWSZ-UHFFFAOYSA-N
M.W :	307.37	Pubchem ID :	3064778
Synonyms :	HA-1100	Chemical Name :	5-((1,4-Diazepan-1-yl)sulfonyl)isoquinolin-1(2H)-one

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.3
TPSA :	90.65 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) :	-8.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	0.18
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	2.56 mg/ml ; 0.00833 mol/l
Class :	Soluble
Log S (Ali) :	-1.64
Solubility :	7.01 mg/ml ; 0.0228 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.0156 mg/ml ; 0.0000507 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.74

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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