tert-Butyl 6-bromo-1-oxo-3,4-dihydroisoquinoline-2(1H)-carboxylate

Introduction

CAS No. :	1214900-33-0	MDL No. :	MFCD28399182
Formula :	C14H16BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QDKMSQYSOZVXQB-UHFFFAOYSA-N
M.W :	326.19	Pubchem ID :	59276304
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.75
TPSA :	46.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0354 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.038 mg/ml ; 0.000117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0216 mg/ml ; 0.0000661 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.37

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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