6-Methoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-one

Introduction

CAS No. :	1267456-79-0	MDL No. :	MFCD19349280
Formula :	C12H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCBQTOCVNSEJQU-UHFFFAOYSA-N
M.W :	205.25	Pubchem ID :	82126296
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.35
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.665 mg/ml ; 0.00324 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.17 mg/ml ; 0.00569 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0177 mg/ml ; 0.0000863 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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