6-(tert-Butyl)-3,4-dihydroisoquinolin-1(2H)-one

Introduction

CAS No. :	1178884-68-8	MDL No. :	MFCD19441516
Formula :	C13H17NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KVSRTYBIFKWHND-UHFFFAOYSA-N
M.W :	203.28	Pubchem ID :	59836660
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.48
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.139 mg/ml ; 0.000686 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.134 mg/ml ; 0.000658 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.00842 mg/ml ; 0.0000414 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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