(S)-3-(1-Aminoethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one

Introduction

CAS No. :	1350643-72-9	MDL No. :	MFCD23166427
Formula :	C17H15ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MZINZXIFJMLTOK-NSHDSACASA-N
M.W :	298.77	Pubchem ID :	66607319
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.04
TPSA :	48.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	3.47
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0302 mg/ml ; 0.000101 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0682 mg/ml ; 0.000228 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.98
Solubility :	0.000311 mg/ml ; 0.00000104 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.93

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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