5-((1,4-Diazepan-1-yl)sulfonyl)isoquinoline hydrochloride

Introduction

CAS No. :	105628-07-7	MDL No. :
Formula :	C14H18ClN3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LFVPBERIVUNMGV-UHFFFAOYSA-N
M.W :	327.83	Pubchem ID :	163751
Synonyms :	HA-1077 Hydrochloride;AT-877 Hydrochloride;Fasudil HCl	Chemical Name :	5-((1,4-Diazepan-1-yl)sulfonyl)isoquinoline hydrochloride

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 :	1.0
Molar Refractivity :	92.44
TPSA :	70.68 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 :	Yes
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.209 mg/ml ; 0.000638 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.462 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.39
Solubility :	0.0132 mg/ml ; 0.0000403 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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