(S)-4-Fluoro-5-((2-methyl-1,4-diazepan-1-yl)sulfonyl)isoquinoline hydrochloride dihydrate

Introduction

CAS No. :	887375-67-9	MDL No. :	MFCD26960897
Formula :	C15H23ClFN3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CMDJNMACGABCKQ-XVSRHIFFSA-N
M.W :	395.88	Pubchem ID :	11625386
Synonyms :	K-115;K-115 Hydrochloride Dihydrate;Ripasudil hydrochloride dihydrate	Chemical Name :	(S)-4-Fluoro-5-((2-methyl-1,4-diazepan-1-yl)sulfonyl)isoquinoline hydrochloride dihydrate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	103.3
TPSA :	89.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.197 mg/ml ; 0.000498 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.608 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.82
Solubility :	0.00606 mg/ml ; 0.0000153 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.6

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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